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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:33:29 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034660

Secondary Accession Numbers

HMDB34660

Metabolite Identification

Common Name

Heterophyllin

Description

Heterophyllin belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. Thus, heterophyllin is considered to be a flavonoid. Heterophyllin has been detected, but not quantified in, fruits and jackfruits (Artocarpus heterophyllus). This could make heterophyllin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heterophyllin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061307592D          

 37 40  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  2  0  0  0  0
 25 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  2  0  0  0  0
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 27 17  2  0  0  0  0
 27 20  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  2  0  0  0  0
 29 19  1  0  0  0  0
 29 24  2  0  0  0  0
 30  5  1  0  0  0  0
 30  6  1  0  0  0  0
 30 12  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 36 27  1  0  0  0  0
 36 29  1  0  0  0  0
 37 28  1  0  0  0  0
 37 30  1  0  0  0  0
M  END

HMDB0034660
     RDKit          3D
Heterophyllin
 69 72  0  0  0  0  0  0  0  0999 V2000
   -5.3736   -2.8385   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622   -1.4405   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -0.7165   -2.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -0.8403   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.5604   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    0.4607   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    0.1784    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -0.0225    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    0.5865    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    0.2816    3.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.9370    4.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -0.6878    4.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -1.0393    5.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -1.3150    3.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -1.0114    2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -1.6485    2.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    0.0575    0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    0.1938   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.0484   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -0.1795    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    1.0537    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    1.2307    2.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    2.5668    3.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    0.2628    3.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    0.1713   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    0.4528   -2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.6149   -2.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    0.8957   -4.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    0.4863   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    0.6202   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    0.8810   -2.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    0.5532   -4.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    0.3748   -3.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    0.0719   -2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    1.1192   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -1.2660   -2.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0136   -1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754   -2.8000   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0042   -1.2971   -3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8589   -1.4080    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    1.2947   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5993   -0.5391    5.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1136   -0.9183    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -0.6556    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    1.8734    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    2.5092    4.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    3.3245    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    2.7942    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.7835    3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.4024    4.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7216    1.0417   -4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    0.7797   -4.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017    0.4680   -4.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146    1.0700   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    0.8689   -3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759    2.1399   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -2.0293   -3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -1.5036   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -1.2182   -3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
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 14 15  2  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
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 30  6  1  0
 15  8  1  0
 29 18  1  0
 37 25  1  0
  1 38  1  0
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  3 41  1  0
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 11 48  1  0
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 33 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  0
 36 68  1  0
 36 69  1  0
M  END


  Mrv0541 05061307592D          

 37 40  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
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 37 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034660

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C1=CC(O)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O7/c1-15(2)7-9-17-25(34)24-26(35)18-11-12-30(5,6)37-28(18)19(10-8-16(3)4)29(24)36-27(17)20-13-22(32)23(33)14-21(20)31/h7-8,11-14,31-33,35H,9-10H2,1-6H3

> <INCHI_KEY>
CBYLXVCMCVXUQQ-UHFFFAOYSA-N

> <FORMULA>
C30H32O7

> <MOLECULAR_WEIGHT>
504.5709

> <EXACT_MASS>
504.214803378

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.579440525831515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
6.643010312666666

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.745370900037736

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.154563000925359

> <JCHEM_PKA_STRONGEST_BASIC>
-4.818139497773975

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
147.08970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heterophyllin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034660
     RDKit          3D
Heterophyllin
 69 72  0  0  0  0  0  0  0  0999 V2000
   -5.3736   -2.8385   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622   -1.4405   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -0.7165   -2.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -0.8403   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.5604   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    0.4607   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    0.1784    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -0.0225    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    0.5865    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    0.2816    3.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.9370    4.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -0.6878    4.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -1.0393    5.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -1.3150    3.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -1.0114    2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -1.6485    2.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    0.0575    0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    0.1938   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.0484   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -0.1795    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    1.0537    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    1.2307    2.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    2.5668    3.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    0.2628    3.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    0.1713   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    0.4528   -2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.6149   -2.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    0.8957   -4.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    0.4863   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    0.6202   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    0.8810   -2.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    0.5532   -4.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    0.3748   -3.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    0.0719   -2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    1.1192   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -1.2660   -2.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0136   -1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754   -2.8000   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -3.2457   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -3.4864   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335   -0.5344   -3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042   -1.2971   -3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7115    0.2625   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -1.4080    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    1.2947   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    0.7967   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    1.3937    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096    1.6447    3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993   -0.5391    5.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -2.0793    4.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -2.3655    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -0.9183    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -0.6556    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    1.8734    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    2.5092    4.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    3.3245    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    2.7942    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.7835    3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.4024    4.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    0.5325    3.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    1.0417   -4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    0.7797   -4.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017    0.4680   -4.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146    1.0700   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    0.8689   -3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759    2.1399   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -2.0293   -3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -1.5036   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -1.2182   -3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 26 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 30  6  1  0
 15  8  1  0
 29 18  1  0
 37 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 28 61  1  0
 32 62  1  0
 33 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  0
 36 68  1  0
 36 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.186   0.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.196  -1.447   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
CONECT    5   30                                                            
CONECT    6   30                                                            
CONECT    7    9   15                                                       
CONECT    8   10   16                                                       
CONECT    9    7   17                                                       
CONECT   10    8   19                                                       
CONECT   11   12   18                                                       
CONECT   12   11   30                                                       
CONECT   13   20   22                                                       
CONECT   14   21   23                                                       
CONECT   15    1    2    7                                                  
CONECT   16    3    4    8                                                  
CONECT   17    9   25   27                                                  
CONECT   18   11   26   28                                                  
CONECT   19   10   28   29                                                  
CONECT   20   13   21   27                                                  
CONECT   21   14   20   31                                                  
CONECT   22   13   23   32                                                  
CONECT   23   14   22   33                                                  
CONECT   24   25   26   29                                                  
CONECT   25   17   24   34                                                  
CONECT   26   18   24   35                                                  
CONECT   27   17   20   36                                                  
CONECT   28   18   19   37                                                  
CONECT   29   19   24   36                                                  
CONECT   30    5    6   12   37                                             
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36   27   29                                                       
CONECT   37   28   30                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0034660
HETATM    1  C1  UNL     1      -5.374  -2.839  -1.169  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.862  -1.441  -1.375  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.228  -0.717  -2.608  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.099  -0.840  -0.475  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.568   0.560  -0.650  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.102   0.461  -0.568  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.457   0.178   0.593  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.066  -0.023   1.905  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.176   0.587   2.377  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.775   0.282   3.614  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.918   0.937   4.051  1.00  0.00           O  
HETATM   12  C11 UNL     1      -3.220  -0.688   4.413  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.759  -1.039   5.646  1.00  0.00           O  
HETATM   14  C12 UNL     1      -2.081  -1.315   3.936  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.511  -1.011   2.735  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.370  -1.648   2.265  1.00  0.00           O  
HETATM   17  O4  UNL     1      -0.117   0.058   0.519  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.571   0.194  -0.574  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.939   0.048  -0.550  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.645  -0.180   0.736  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.884   1.054   1.481  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.512   1.231   2.715  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.822   2.567   3.369  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.819   0.263   3.594  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.740   0.171  -1.682  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.111   0.453  -2.862  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.710   0.615  -2.936  1.00  0.00           C  
HETATM   28  O5  UNL     1       0.185   0.896  -4.157  1.00  0.00           O  
HETATM   29  C24 UNL     1      -0.054   0.486  -1.797  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.412   0.620  -1.781  1.00  0.00           C  
HETATM   31  O6  UNL     1      -2.021   0.881  -2.834  1.00  0.00           O  
HETATM   32  C26 UNL     1       2.950   0.553  -4.046  1.00  0.00           C  
HETATM   33  C27 UNL     1       4.232   0.375  -3.952  1.00  0.00           C  
HETATM   34  C28 UNL     1       4.938   0.072  -2.734  1.00  0.00           C  
HETATM   35  C29 UNL     1       6.038   1.119  -2.569  1.00  0.00           C  
HETATM   36  C30 UNL     1       5.671  -1.266  -2.803  1.00  0.00           C  
HETATM   37  O7  UNL     1       4.116   0.014  -1.599  1.00  0.00           O  
HETATM   38  H1  UNL     1      -6.475  -2.800  -1.171  1.00  0.00           H  
HETATM   39  H2  UNL     1      -5.025  -3.246  -0.210  1.00  0.00           H  
HETATM   40  H3  UNL     1      -5.073  -3.486  -2.030  1.00  0.00           H  
HETATM   41  H4  UNL     1      -4.333  -0.534  -3.212  1.00  0.00           H  
HETATM   42  H5  UNL     1      -6.004  -1.297  -3.179  1.00  0.00           H  
HETATM   43  H6  UNL     1      -5.711   0.262  -2.341  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.859  -1.408   0.422  1.00  0.00           H  
HETATM   45  H8  UNL     1      -4.071   1.295  -0.067  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.835   0.797  -1.755  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.661   1.394   1.867  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.310   1.645   3.451  1.00  0.00           H  
HETATM   49  H12 UNL     1      -4.599  -0.539   5.939  1.00  0.00           H  
HETATM   50  H13 UNL     1      -1.654  -2.079   4.580  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.033  -2.365   2.866  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.114  -0.918   1.362  1.00  0.00           H  
HETATM   53  H16 UNL     1       3.648  -0.656   0.522  1.00  0.00           H  
HETATM   54  H17 UNL     1       3.414   1.873   0.949  1.00  0.00           H  
HETATM   55  H18 UNL     1       2.828   2.509   4.457  1.00  0.00           H  
HETATM   56  H19 UNL     1       2.097   3.324   3.026  1.00  0.00           H  
HETATM   57  H20 UNL     1       3.869   2.794   3.038  1.00  0.00           H  
HETATM   58  H21 UNL     1       1.998  -0.783   3.346  1.00  0.00           H  
HETATM   59  H22 UNL     1       2.162   0.402   4.649  1.00  0.00           H  
HETATM   60  H23 UNL     1       0.721   0.533   3.650  1.00  0.00           H  
HETATM   61  H24 UNL     1      -0.722   1.042  -4.423  1.00  0.00           H  
HETATM   62  H25 UNL     1       2.474   0.780  -4.998  1.00  0.00           H  
HETATM   63  H26 UNL     1       4.802   0.468  -4.888  1.00  0.00           H  
HETATM   64  H27 UNL     1       6.515   1.070  -1.587  1.00  0.00           H  
HETATM   65  H28 UNL     1       6.803   0.869  -3.353  1.00  0.00           H  
HETATM   66  H29 UNL     1       5.676   2.140  -2.812  1.00  0.00           H  
HETATM   67  H30 UNL     1       4.921  -2.029  -3.111  1.00  0.00           H  
HETATM   68  H31 UNL     1       5.995  -1.504  -1.771  1.00  0.00           H  
HETATM   69  H32 UNL     1       6.553  -1.218  -3.443  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    4    4
CONECT    3   41   42   43
CONECT    4    5   44
CONECT    5    6   45   46
CONECT    6    7    7   30
CONECT    7    8   17
CONECT    8    9    9   15
CONECT    9   10   47
CONECT   10   11   12   12
CONECT   11   48
CONECT   12   13   14
CONECT   13   49
CONECT   14   15   15   50
CONECT   15   16
CONECT   16   51
CONECT   17   18
CONECT   18   19   19   29
CONECT   19   20   25
CONECT   20   21   52   53
CONECT   21   22   22   54
CONECT   22   23   24
CONECT   23   55   56   57
CONECT   24   58   59   60
CONECT   25   26   26   37
CONECT   26   27   32
CONECT   27   28   29   29
CONECT   28   61
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   33   62
CONECT   33   34   63
CONECT   34   35   36   37
CONECT   35   64   65   66
CONECT   36   67   68   69
END

HMDB0034660
     RDKit          3D
Heterophyllin
 69 72  0  0  0  0  0  0  0  0999 V2000
   -5.3736   -2.8385   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622   -1.4405   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -0.7165   -2.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -0.8403   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.5604   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    0.4607   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    0.1784    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -0.0225    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    0.5865    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    0.2816    3.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.9370    4.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -0.6878    4.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -1.0393    5.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -1.3150    3.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -1.0114    2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -1.6485    2.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    0.0575    0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    0.1938   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.0484   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -0.1795    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    1.0537    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    1.2307    2.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    2.5668    3.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    0.2628    3.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    0.1713   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    0.4528   -2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.6149   -2.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    0.8957   -4.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    0.4863   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    0.6202   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    0.8810   -2.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    0.5532   -4.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    0.3748   -3.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    0.0719   -2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    1.1192   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -1.2660   -2.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0136   -1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754   -2.8000   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -3.2457   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -3.4864   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335   -0.5344   -3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042   -1.2971   -3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7115    0.2625   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -1.4080    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    1.2947   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    0.7967   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    1.3937    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096    1.6447    3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993   -0.5391    5.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -2.0793    4.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -2.3655    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -0.9183    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -0.6556    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    1.8734    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    2.5092    4.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    3.3245    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    2.7942    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.7835    3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.4024    4.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    0.5325    3.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    1.0417   -4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    0.7797   -4.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017    0.4680   -4.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146    1.0700   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    0.8689   -3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759    2.1399   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -2.0293   -3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -1.5036   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -1.2182   -3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 26 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 30  6  1  0
 15  8  1  0
 29 18  1  0
 37 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 28 61  1  0
 32 62  1  0
 33 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  0
 36 68  1  0
 36 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Aricine	HMDB
Aricin	HMDB
Aricine	HMDB
Aricine (8ci)	HMDB
Cinchovatin	HMDB
Heterophylline	HMDB
Pubescine	HMDB
Raubasinin	HMDB
Raubasinine	HMDB
Reserpinin	HMDB
Reserpinine	HMDB
Reserpinine (C22 alkaloid)	HMDB

Chemical Formula

C₃₀H₃₂O₇

Average Molecular Weight

504.5709

Monoisotopic Molecular Weight

504.214803378

IUPAC Name

5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[3,2-g]chromen-4-one

Traditional Name

heterophyllin

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C1=CC(O)=C(O)C=C1O

InChI Identifier

InChI=1S/C30H32O7/c1-15(2)7-9-17-25(34)24-26(35)18-11-12-30(5,6)37-28(18)19(10-8-16(3)4)29(24)36-27(17)20-13-22(32)23(33)14-21(20)31/h7-8,11-14,31-33,35H,9-10H2,1-6H3

InChI Key

CBYLXVCMCVXUQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

8-prenylated flavones

Alternative Parents

Substituents

3-prenylated flavone
8-prenylated flavone
Pyranoflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
1-benzopyran
Benzopyran
Hydroxyquinol derivative
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110929 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034660)

Membrane (HMDB: HMDB0034660)
Cell membrane (HMDB: HMDB0034660)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034660)

Source

Exogenous

Food

Food (HMDB: HMDB0034660)

Fruit

Tropical fruit

Jackfruit (FooDB: FOOD00384)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034660)

Not Available

Nutrient (HMDB: HMDB0034660)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	202 - 204 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	5.52	ALOGPS
logP	6.64	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.15	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	147.09 m³·mol⁻¹	ChemAxon
Polarizability	55.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	217.798	30932474
DeepCCS	[M-H]-	215.402	30932474
DeepCCS	[M-2H]-	248.286	30932474
DeepCCS	[M+Na]+	223.711	30932474
AllCCS	[M+H]+	220.2	32859911
AllCCS	[M+H-H2O]+	218.2	32859911
AllCCS	[M+NH4]+	222.1	32859911
AllCCS	[M+Na]+	222.7	32859911
AllCCS	[M-H]-	213.8	32859911
AllCCS	[M+Na-2H]-	214.1	32859911
AllCCS	[M+HCOO]-	214.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heterophyllin	CC(C)=CCC1=C(OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C1=CC(O)=C(O)C=C1O	5589.7	Standard polar	33892256
Heterophyllin	CC(C)=CCC1=C(OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C1=CC(O)=C(O)C=C1O	4226.3	Standard non polar	33892256
Heterophyllin	CC(C)=CCC1=C(OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C1=CC(O)=C(O)C=C1O	4098.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heterophyllin,1TMS,isomer #1	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O	3885.8	Semi standard non polar	33892256
Heterophyllin,1TMS,isomer #2	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	3872.9	Semi standard non polar	33892256
Heterophyllin,1TMS,isomer #3	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	3896.4	Semi standard non polar	33892256
Heterophyllin,1TMS,isomer #4	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	3886.7	Semi standard non polar	33892256
Heterophyllin,2TMS,isomer #1	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O	3774.0	Semi standard non polar	33892256
Heterophyllin,2TMS,isomer #2	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O	3785.7	Semi standard non polar	33892256
Heterophyllin,2TMS,isomer #3	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O	3780.4	Semi standard non polar	33892256
Heterophyllin,2TMS,isomer #4	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	3847.5	Semi standard non polar	33892256
Heterophyllin,2TMS,isomer #5	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	3790.3	Semi standard non polar	33892256
Heterophyllin,2TMS,isomer #6	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	3794.6	Semi standard non polar	33892256
Heterophyllin,3TMS,isomer #1	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O	3764.5	Semi standard non polar	33892256
Heterophyllin,3TMS,isomer #2	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O	3756.9	Semi standard non polar	33892256
Heterophyllin,3TMS,isomer #3	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O	3753.8	Semi standard non polar	33892256
Heterophyllin,3TMS,isomer #4	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	3780.8	Semi standard non polar	33892256
Heterophyllin,4TMS,isomer #1	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C2C1=O	3763.1	Semi standard non polar	33892256
Heterophyllin,1TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4131.2	Semi standard non polar	33892256
Heterophyllin,1TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	4111.0	Semi standard non polar	33892256
Heterophyllin,1TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	4139.7	Semi standard non polar	33892256
Heterophyllin,1TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	4121.2	Semi standard non polar	33892256
Heterophyllin,2TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4182.2	Semi standard non polar	33892256
Heterophyllin,2TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4205.1	Semi standard non polar	33892256
Heterophyllin,2TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4210.0	Semi standard non polar	33892256
Heterophyllin,2TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	4266.0	Semi standard non polar	33892256
Heterophyllin,2TBDMS,isomer #5	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	4227.9	Semi standard non polar	33892256
Heterophyllin,2TBDMS,isomer #6	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	4229.8	Semi standard non polar	33892256
Heterophyllin,3TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4304.5	Semi standard non polar	33892256
Heterophyllin,3TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4326.3	Semi standard non polar	33892256
Heterophyllin,3TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4327.4	Semi standard non polar	33892256
Heterophyllin,3TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C2C1=O	4352.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Heterophyllin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-1000900000-4868d6b2f21d0ecc1f04	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heterophyllin GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1000029000-9f10977397c293be7706	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterophyllin 10V, Positive-QTOF	splash10-0a4i-1001970000-f38ec842e8b82664101e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterophyllin 20V, Positive-QTOF	splash10-0002-2002910000-c6308c1245eb405bb6d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterophyllin 40V, Positive-QTOF	splash10-00di-2009200000-c655e26045beb13cbe87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterophyllin 10V, Negative-QTOF	splash10-0udi-0000290000-fc23400f4de021ff24e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterophyllin 20V, Negative-QTOF	splash10-0udi-0001950000-c1f6363cce55e5f95d89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterophyllin 40V, Negative-QTOF	splash10-00p0-0622900000-ba5d4fe29630dec310f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterophyllin 10V, Positive-QTOF	splash10-0a4i-0000090000-960222f263ef0bca912a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterophyllin 20V, Positive-QTOF	splash10-0a4i-0000090000-960222f263ef0bca912a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterophyllin 40V, Positive-QTOF	splash10-052r-0090040000-b9f21e23c8dd42f82616	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterophyllin 10V, Negative-QTOF	splash10-0udi-0000090000-322c4f29db1e22ca3692	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterophyllin 20V, Negative-QTOF	splash10-0udi-0000090000-322c4f29db1e22ca3692	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterophyllin 40V, Negative-QTOF	splash10-0a4i-0090020000-3137119db69041a9f74a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013184

KNApSAcK ID

C00013460

Chemspider ID

23339594

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14557105

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Heterophyllin (HMDB0034660)

MOL for HMDB0034660 (Heterophyllin)

3D MOL for HMDB0034660 (Heterophyllin)

3D SDF for HMDB0034660 (Heterophyllin)

3D-SDF for HMDB0034660 (Heterophyllin)

PDB for HMDB0034660 (Heterophyllin)

3D PDB for HMDB0034660 (Heterophyllin)

SMILES for HMDB0034660 (Heterophyllin)

INCHI for HMDB0034660 (Heterophyllin)

Structure for HMDB0034660 (Heterophyllin)

3D Structure for HMDB0034660 (Heterophyllin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra