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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:10:03 UTC

Update Date

2022-03-07 02:56:39 UTC

HMDB ID

HMDB0040608

Secondary Accession Numbers

HMDB40608

Metabolite Identification

Common Name

Kanzonol F

Description

Kanzonol F belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Kanzonol F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, kanzonol F has been detected, but not quantified in, herbs and spices. This could make kanzonol F a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061311582D          

 31 35  0  0  0  0            999 V2000
   -1.6026    3.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    4.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210    1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    3.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822    2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  2  0  0  0  0
 22 11  1  0  0  0  0
 23 22  2  0  0  0  0
 24 16  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26  9  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 24  1  0  0  0  0
 29 13  1  0  0  0  0
 29 22  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31 20  1  0  0  0  0
 31 26  1  0  0  0  0
M  END

HMDB0040608
     RDKit          3D
Kanzonol F
 59 63  0  0  0  0  0  0  0  0999 V2000
   -2.4790    0.5927    2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.1567    0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    0.3780   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.4891   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802    1.4349   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    0.9883   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519    0.6399    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536    0.2002   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566    0.6524    1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -0.2812   -2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -0.1920   -2.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -1.1675   -2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -1.2521   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434   -0.5015   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -0.5449    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.6158   -0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    0.2508    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    1.0475    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    0.4676    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -0.9021    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -1.7060    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.1095   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -1.6511   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.8623   -1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -2.1425   -2.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -1.5463    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -0.7843    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503    0.6844    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743    1.2081   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713    1.1366    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    1.2412    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.7153    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    1.0325    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -0.5172    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    1.6876    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526    2.4123   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787    0.9557   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0165   -0.7215   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8005    0.0853    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5481    0.9616   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    1.5157    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562    0.6367    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017   -0.2905    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401   -0.7668   -3.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -1.7676   -3.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.5674    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    2.1317    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -2.7888   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -2.5979    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -0.8706   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -2.5873   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -2.6288    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378   -1.2608    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    1.1914   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    0.5387   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907    2.2100   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143    0.7033    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6323    0.8102    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    2.2366    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 14  3  1  0
 23 15  1  0
 25 13  1  0
 22 17  1  0
 31 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 15 46  1  0
 18 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
M  END


  Mrv0541 05061311582D          

 31 35  0  0  0  0            999 V2000
   -1.6026    3.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    4.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210    1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    3.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822    2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  2  0  0  0  0
 22 11  1  0  0  0  0
 23 22  2  0  0  0  0
 24 16  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26  9  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 24  1  0  0  0  0
 29 13  1  0  0  0  0
 29 22  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31 20  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040608

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=CC2=C1C1OC3=C(C=C4C=CC(C)(C)OC4=C3)C1CO2

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)11-22-23(24(16)28-5)25-18(13-29-22)17-10-15-8-9-26(3,4)31-20(15)12-21(17)30-25/h6,8-12,18,25,27H,7,13H2,1-5H3

> <INCHI_KEY>
SVHCNENPWOPFOI-UHFFFAOYSA-N

> <FORMULA>
C26H28O5

> <MOLECULAR_WEIGHT>
420.4975

> <EXACT_MASS>
420.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.370683700942585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-methoxy-7,7-dimethyl-16-(3-methylbut-2-en-1-yl)-8,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.138413797666665

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.192461867074446

> <JCHEM_PKA_STRONGEST_BASIC>
-4.292103098419185

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
121.69729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methoxy-7,7-dimethyl-16-(3-methylbut-2-en-1-yl)-8,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040608
     RDKit          3D
Kanzonol F
 59 63  0  0  0  0  0  0  0  0999 V2000
   -2.4790    0.5927    2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.1567    0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    0.3780   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.4891   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802    1.4349   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    0.9883   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519    0.6399    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536    0.2002   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566    0.6524    1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -0.2812   -2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -0.1920   -2.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -1.1675   -2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -1.2521   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434   -0.5015   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -0.5449    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.6158   -0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    0.2508    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    1.0475    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    0.4676    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -0.9021    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -1.7060    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.1095   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -1.6511   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.8623   -1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -2.1425   -2.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -1.5463    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -0.7843    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503    0.6844    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743    1.2081   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713    1.1366    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    1.2412    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.7153    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    1.0325    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -0.5172    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    1.6876    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526    2.4123   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787    0.9557   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0165   -0.7215   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8005    0.0853    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5481    0.9616   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    1.5157    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562    0.6367    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017   -0.2905    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401   -0.7668   -3.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -1.7676   -3.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.5674    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    2.1317    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -2.7888   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -2.5979    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -0.8706   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -2.5873   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -2.6288    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378   -1.2608    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    1.1914   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    0.5387   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907    2.2100   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143    0.7033    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6323    0.8102    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    2.2366    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 14  3  1  0
 23 15  1  0
 25 13  1  0
 22 17  1  0
 31 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 15 46  1  0
 18 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 30 59  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      -2.992   6.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.781   8.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.973   3.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.042   5.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.551   5.958   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.593   5.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.943   5.632   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.054   1.541   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.413   2.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.389   1.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.993   1.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.493   4.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.928   0.637   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.455   6.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.748   2.356   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.805   4.356   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.082   2.447   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.602   2.021   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.131   2.971   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.800   3.895   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.134   3.986   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.529   1.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.204   3.189   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.341   4.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.740   3.297   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.466   3.804   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.405   2.863   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.015   5.849   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.392   0.528   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.687   4.512   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.159   4.619   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   28                                                            
CONECT    6    7   14                                                       
CONECT    7    6   16                                                       
CONECT    8    9   15                                                       
CONECT    9    8   26                                                       
CONECT   10   15   17                                                       
CONECT   11   19   22                                                       
CONECT   12   20   21                                                       
CONECT   13   18   29                                                       
CONECT   14    1    2    6                                                  
CONECT   15    8   10   20                                                  
CONECT   16    7   19   24                                                  
CONECT   17   10   18   21                                                  
CONECT   18   13   17   25                                                  
CONECT   19   11   16   27                                                  
CONECT   20   12   15   31                                                  
CONECT   21   12   17   30                                                  
CONECT   22   11   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   16   23   28                                                  
CONECT   25   18   23   30                                                  
CONECT   26    3    4    9   31                                             
CONECT   27   19                                                            
CONECT   28    5   24                                                       
CONECT   29   13   22                                                       
CONECT   30   21   25                                                       
CONECT   31   20   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0040608
HETATM    1  C1  UNL     1      -2.479   0.593   2.148  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.145   1.157   0.899  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.364   0.378  -0.253  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.538   0.489  -0.954  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.580   1.435  -0.440  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.955   0.988  -0.645  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.752   0.640   0.331  1.00  0.00           C  
HETATM    8  C7  UNL     1      -8.154   0.200  -0.029  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.357   0.652   1.737  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.748  -0.281  -2.086  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.916  -0.192  -2.814  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.743  -1.168  -2.494  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.580  -1.252  -1.768  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.343  -0.502  -0.644  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.101  -0.545   0.156  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.703   0.616  -0.079  1.00  0.00           O  
HETATM   17  C14 UNL     1       2.051   0.251   0.048  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.177   1.048   0.237  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.444   0.468   0.337  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.502  -0.902   0.237  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.401  -1.706   0.051  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.158  -1.110  -0.045  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.797  -1.651  -0.271  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.706  -1.862  -1.766  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.592  -2.143  -2.191  1.00  0.00           O  
HETATM   26  C22 UNL     1       5.820  -1.546   0.288  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.880  -0.784   0.423  1.00  0.00           C  
HETATM   28  C24 UNL     1       6.850   0.684   0.527  1.00  0.00           C  
HETATM   29  C25 UNL     1       7.674   1.208  -0.653  1.00  0.00           C  
HETATM   30  C26 UNL     1       7.571   1.137   1.783  1.00  0.00           C  
HETATM   31  O5  UNL     1       5.568   1.241   0.528  1.00  0.00           O  
HETATM   32  H1  UNL     1      -1.618   0.715   2.874  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.345   1.033   2.640  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.600  -0.517   2.068  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.352   1.688   0.615  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.453   2.412  -0.988  1.00  0.00           H  
HETATM   37  H6  UNL     1      -6.379   0.956  -1.661  1.00  0.00           H  
HETATM   38  H7  UNL     1      -8.016  -0.721  -0.633  1.00  0.00           H  
HETATM   39  H8  UNL     1      -8.801   0.085   0.844  1.00  0.00           H  
HETATM   40  H9  UNL     1      -8.548   0.962  -0.751  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.762   1.516   2.056  1.00  0.00           H  
HETATM   42  H11 UNL     1      -7.256   0.637   2.425  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.802  -0.290   1.953  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.040  -0.767  -3.634  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.922  -1.768  -3.385  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.320  -0.567   1.256  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.131   2.132   0.317  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.469  -2.789  -0.025  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.627  -2.598   0.292  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.996  -0.871  -2.214  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.467  -2.587  -2.122  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.872  -2.629   0.212  1.00  0.00           H  
HETATM   53  H22 UNL     1       7.838  -1.261   0.460  1.00  0.00           H  
HETATM   54  H23 UNL     1       7.026   1.191  -1.569  1.00  0.00           H  
HETATM   55  H24 UNL     1       8.536   0.539  -0.845  1.00  0.00           H  
HETATM   56  H25 UNL     1       8.091   2.210  -0.441  1.00  0.00           H  
HETATM   57  H26 UNL     1       7.014   0.703   2.647  1.00  0.00           H  
HETATM   58  H27 UNL     1       8.632   0.810   1.764  1.00  0.00           H  
HETATM   59  H28 UNL     1       7.559   2.237   1.864  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   10
CONECT    5    6   35   36
CONECT    6    7    7   37
CONECT    7    8    9
CONECT    8   38   39   40
CONECT    9   41   42   43
CONECT   10   11   12   12
CONECT   11   44
CONECT   12   13   45
CONECT   13   14   14   25
CONECT   14   15
CONECT   15   16   23   46
CONECT   16   17
CONECT   17   18   18   22
CONECT   18   19   47
CONECT   19   20   20   31
CONECT   20   21   26
CONECT   21   22   22   48
CONECT   22   23
CONECT   23   24   49
CONECT   24   25   50   51
CONECT   26   27   27   52
CONECT   27   28   53
CONECT   28   29   30   31
CONECT   29   54   55   56
CONECT   30   57   58   59
END

HMDB0040608
     RDKit          3D
Kanzonol F
 59 63  0  0  0  0  0  0  0  0999 V2000
   -2.4790    0.5927    2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.1567    0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    0.3780   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.4891   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802    1.4349   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    0.9883   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519    0.6399    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536    0.2002   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566    0.6524    1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -0.2812   -2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -0.1920   -2.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -1.1675   -2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -1.2521   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434   -0.5015   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -0.5449    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.6158   -0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    0.2508    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    1.0475    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    0.4676    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -0.9021    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -1.7060    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.1095   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -1.6511   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.8623   -1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -2.1425   -2.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -1.5463    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -0.7843    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503    0.6844    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743    1.2081   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713    1.1366    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    1.2412    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.7153    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    1.0325    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -0.5172    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    1.6876    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526    2.4123   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787    0.9557   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0165   -0.7215   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8005    0.0853    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5481    0.9616   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    1.5157    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562    0.6367    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017   -0.2905    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401   -0.7668   -3.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -1.7676   -3.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.5674    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    2.1317    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -2.7888   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -2.5979    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -0.8706   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -2.5873   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -2.6288    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378   -1.2608    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    1.1914   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    0.5387   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907    2.2100   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143    0.7033    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6323    0.8102    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    2.2366    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
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 12 13  1  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
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  9 41  1  0
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 29 56  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₅

Average Molecular Weight

420.4975

Monoisotopic Molecular Weight

420.193674006

IUPAC Name

15-methoxy-7,7-dimethyl-16-(3-methylbut-2-en-1-yl)-8,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol

Traditional Name

15-methoxy-7,7-dimethyl-16-(3-methylbut-2-en-1-yl)-8,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol

CAS Registry Number

152511-44-9

SMILES

COC1=C(CC=C(C)C)C(O)=CC2=C1C1OC3=C(C=C4C=CC(C)(C)OC4=C3)C1CO2

InChI Identifier

InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)11-22-23(24(16)28-5)25-18(13-29-22)17-10-15-8-9-26(3,4)31-20(15)12-21(17)30-25/h6,8-12,18,25,27H,7,13H2,1-5H3

InChI Key

SVHCNENPWOPFOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Isoflavanol
Pterocarpan
Isoflavan
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Coumaran
Benzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040608)

Cellular substructure

Membrane (HMDB: HMDB0040608)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040608)

Source

Exogenous

Food

Food (HMDB: HMDB0040608)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040608)

Not Available

Nutrient (HMDB: HMDB0040608)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.0023 g/L	ALOGPS
logP	5.08	ALOGPS
logP	5.14	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	121.7 m³·mol⁻¹	ChemAxon
Polarizability	47.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	199.884	31661259
DarkChem	[M-H]-	200.465	31661259
DeepCCS	[M+H]+	205.108	30932474
DeepCCS	[M-H]-	202.75	30932474
DeepCCS	[M-2H]-	235.64	30932474
DeepCCS	[M+Na]+	211.201	30932474
AllCCS	[M+H]+	205.8	32859911
AllCCS	[M+H-H2O]+	203.2	32859911
AllCCS	[M+NH4]+	208.3	32859911
AllCCS	[M+Na]+	209.0	32859911
AllCCS	[M-H]-	206.3	32859911
AllCCS	[M+Na-2H]-	206.6	32859911
AllCCS	[M+HCOO]-	207.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol F	COC1=C(CC=C(C)C)C(O)=CC2=C1C1OC3=C(C=C4C=CC(C)(C)OC4=C3)C1CO2	4476.7	Standard polar	33892256
Kanzonol F	COC1=C(CC=C(C)C)C(O)=CC2=C1C1OC3=C(C=C4C=CC(C)(C)OC4=C3)C1CO2	3255.5	Standard non polar	33892256
Kanzonol F	COC1=C(CC=C(C)C)C(O)=CC2=C1C1OC3=C(C=C4C=CC(C)(C)OC4=C3)C1CO2	3447.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol F,1TMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC2=C1C1OC3=CC4=C(C=CC(C)(C)O4)C=C3C1CO2	3294.1	Semi standard non polar	33892256
Kanzonol F,1TBDMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC2=C1C1OC3=CC4=C(C=CC(C)(C)O4)C=C3C1CO2	3494.4	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 - Kanzonol F GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2478900000-0bf88c60a6f68b9aab17	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol F GC-MS (1 TMS) - 70eV, Positive	splash10-004i-2131900000-02b71d8c5c1fbc6217bd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol F GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol F GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Kanzonol F 10V, Positive-QTOF	splash10-00di-1106900000-96d9a7ac56257949db40	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol F 20V, Positive-QTOF	splash10-066r-3149300000-0a23e6d316d85c0828fc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol F 40V, Positive-QTOF	splash10-014i-7931100000-b655f1878ea9fd5ae514	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol F 10V, Negative-QTOF	splash10-014i-0001900000-0bbc2a7e935402f6522b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol F 20V, Negative-QTOF	splash10-014i-1017900000-532d0d2da30d054c5f73	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol F 40V, Negative-QTOF	splash10-0uds-0935100000-0a9d029f6c1b215387c6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol F 10V, Negative-QTOF	splash10-014i-0000900000-aa2cd2b0d2a9197e3e4f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol F 20V, Negative-QTOF	splash10-014i-0004900000-58543c27ae9fc2ae51cc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol F 40V, Negative-QTOF	splash10-014i-1126900000-53d5d46746facb986eab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol F 10V, Positive-QTOF	splash10-00di-0002900000-3824816f3ca58d103d60	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol F 20V, Positive-QTOF	splash10-00xr-0009800000-61af1d71829e7daafdc9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol F 40V, Positive-QTOF	splash10-014i-1169500000-a3e7986d3a1405af1a8c	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

FDB020398

KNApSAcK ID

C00019332

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752864

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 Kanzonol F (HMDB0040608)

MOL for HMDB0040608 (Kanzonol F)

3D MOL for HMDB0040608 (Kanzonol F)

3D SDF for HMDB0040608 (Kanzonol F)

3D-SDF for HMDB0040608 (Kanzonol F)

PDB for HMDB0040608 (Kanzonol F)

3D PDB for HMDB0040608 (Kanzonol F)

SMILES for HMDB0040608 (Kanzonol F)

INCHI for HMDB0040608 (Kanzonol F)

Structure for HMDB0040608 (Kanzonol F)

3D Structure for HMDB0040608 (Kanzonol F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra