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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:49 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030108

Secondary Accession Numbers

HMDB30108

Metabolite Identification

Common Name

Cudraflavone A

Description

Cudraflavone A, also known as isocyclomorusin, belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, cudraflavone a is considered to be a flavonoid. Based on a literature review very few articles have been published on Cudraflavone A.

Structure

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


  Mrv0541 02241219482D          

 31 35  0  0  0  0            999 V2000
   -2.5499    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499    2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -2.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0030108
     RDKit          3D
Cudraflavone A
 53 57  0  0  0  0  0  0  0  0999 V2000
   -4.0887    4.0451   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427    2.7617    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    2.5476    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    1.7902   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    0.4742    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -0.4558    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -1.6760   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -2.5232   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   -3.7493   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322   -4.5679   -1.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -4.1842   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -3.3394   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -2.1015   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -1.2154   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -1.5786   -0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -0.8203   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.2561   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.4864    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525    0.7568    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    1.2124    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    2.4298    1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    0.4029    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    0.8458    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    1.9534    1.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    0.0022    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    1.5171    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585    1.0723    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -0.2142    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.0990    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5144    0.0407   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -0.9211   -0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    4.0311   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    4.8594    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754    4.3345   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434    3.4076    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108    1.6102    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    2.4832    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    1.9095   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    0.5986    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697   -2.2217   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723   -5.2244   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -5.1510   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -3.6292   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -2.2147   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    3.0497    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    2.5038    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674    1.7386    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052   -0.4805    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703   -1.7624    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -1.7408    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858    0.6801   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320    0.5033   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090   -0.9485   -1.5410 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 25  5  1  0
 13  7  1  0
 25 14  2  0
 22 16  1  0
 31 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 17 44  1  0
 21 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 30 53  1  0
M  END


  Mrv0541 02241219482D          

 31 35  0  0  0  0            999 V2000
   -2.5499    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499    2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -2.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030108

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O6/c1-12(2)9-18-21-23(28)20-19(11-17-14(22(20)27)7-8-25(3,4)31-17)30-24(21)15-6-5-13(26)10-16(15)29-18/h5-11,18,26-27H,1-4H3

> <INCHI_KEY>
UEENYRGPBCHSLB-UHFFFAOYSA-N

> <FORMULA>
C25H22O6

> <MOLECULAR_WEIGHT>
418.4386

> <EXACT_MASS>
418.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.74534601636652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,15-dihydroxy-19,19-dimethyl-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.807576152666666

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.888685234277121

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.234271531548966

> <JCHEM_PKA_STRONGEST_BASIC>
-4.573344469109947

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
118.44849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocyclomorusin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030108
     RDKit          3D
Cudraflavone A
 53 57  0  0  0  0  0  0  0  0999 V2000
   -4.0887    4.0451   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427    2.7617    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    2.5476    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    1.7902   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    0.4742    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -0.4558    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -1.6760   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -2.5232   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   -3.7493   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322   -4.5679   -1.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -4.1842   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -3.3394   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -2.1015   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -1.2154   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -1.5786   -0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -0.8203   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.2561   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.4864    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525    0.7568    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    1.2124    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    2.4298    1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    0.4029    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    0.8458    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    1.9534    1.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    0.0022    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    1.5171    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585    1.0723    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -0.2142    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.0990    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5144    0.0407   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -0.9211   -0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    4.0311   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    4.8594    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754    4.3345   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434    3.4076    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108    1.6102    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    2.4832    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    1.9095   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    0.5986    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697   -2.2217   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723   -5.2244   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -5.1510   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -3.6292   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -2.2147   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    3.0497    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    2.5038    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674    1.7386    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052   -0.4805    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703   -1.7624    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -1.7408    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858    0.6801   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320    0.5033   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090   -0.9485   -1.5410 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 25  5  1  0
 13  7  1  0
 25 14  2  0
 22 16  1  0
 31 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 17 44  1  0
 21 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 30 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.760   3.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.425   2.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.425   0.769   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.760  -0.001   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.760  -1.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.092  -2.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.092  -3.849   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.760  -4.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.425  -3.849   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.425  -2.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.090  -1.541   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.758  -2.311   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.576  -1.541   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.908  -2.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.243  -1.541   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.578  -2.311   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.910  -1.541   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.910  -0.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.578   0.769   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.243  -0.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.908   0.769   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.576  -0.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.758   0.769   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.758   2.309   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.090  -0.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.092   2.309   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.760   4.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.436  -2.986   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.427  -1.272   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.908   2.309   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.427  -4.619   0.000  0.00  0.00           O+0
CONECT    1    2   26   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28   29                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   15   19   21                                                  
CONECT   21   20   22   30                                                  
CONECT   22   13   21   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25    3   11   23                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28   17                                                            
CONECT   29   17                                                            
CONECT   30   21                                                            
CONECT   31    7                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0030108
HETATM    1  C1  UNL     1      -4.089   4.045  -0.412  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.943   2.762   0.290  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.613   2.548   1.596  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.211   1.790  -0.241  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.045   0.474   0.451  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.989  -0.456   0.009  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.708  -1.676  -0.563  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.741  -2.523  -0.967  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.485  -3.749  -1.542  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.532  -4.568  -1.932  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.192  -4.184  -1.741  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.178  -3.339  -1.339  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.424  -2.102  -0.758  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.345  -1.215  -0.336  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.090  -1.579  -0.502  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.925  -0.820  -0.141  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.213  -1.256  -0.340  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.311  -0.486   0.027  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.052   0.757   0.611  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.758   1.212   0.819  1.00  0.00           C  
HETATM   21  O4  UNL     1       1.526   2.430   1.391  1.00  0.00           O  
HETATM   22  C18 UNL     1       0.679   0.403   0.434  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.609   0.846   0.637  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.799   1.953   1.157  1.00  0.00           O  
HETATM   25  C20 UNL     1      -1.652   0.002   0.235  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.235   1.517   0.974  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.459   1.072   0.770  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.725  -0.214   0.166  1.00  0.00           C  
HETATM   29  C24 UNL     1       6.600  -1.099   1.058  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.514   0.041  -1.125  1.00  0.00           C  
HETATM   31  O6  UNL     1       4.592  -0.921  -0.172  1.00  0.00           O  
HETATM   32  H1  UNL     1      -3.691   4.031  -1.434  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.574   4.859   0.151  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.175   4.334  -0.452  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.243   3.408   1.867  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.211   1.610   1.572  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.820   2.483   2.394  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.712   1.909  -1.184  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.191   0.599   1.562  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.770  -2.222  -0.829  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.872  -5.224  -1.222  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.006  -5.151  -2.195  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.148  -3.629  -1.471  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.406  -2.215  -0.790  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.226   3.050   1.686  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.078   2.504   1.437  1.00  0.00           H  
HETATM   47  H16 UNL     1       6.267   1.739   1.087  1.00  0.00           H  
HETATM   48  H17 UNL     1       7.305  -0.481   1.623  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.970  -1.762   1.668  1.00  0.00           H  
HETATM   50  H19 UNL     1       7.187  -1.741   0.370  1.00  0.00           H  
HETATM   51  H20 UNL     1       7.386   0.680  -0.942  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.832   0.503  -1.866  1.00  0.00           H  
HETATM   53  H22 UNL     1       6.809  -0.949  -1.541  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   25   39
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   40
CONECT    9   10   11   11
CONECT   10   41
CONECT   11   12   42
CONECT   12   13   13   43
CONECT   13   14
CONECT   14   15   25   25
CONECT   15   16
CONECT   16   17   17   22
CONECT   17   18   44
CONECT   18   19   19   31
CONECT   19   20   26
CONECT   20   21   22   22
CONECT   21   45
CONECT   22   23
CONECT   23   24   24   25
CONECT   26   27   27   46
CONECT   27   28   47
CONECT   28   29   30   31
CONECT   29   48   49   50
CONECT   30   51   52   53
END

HMDB0030108
     RDKit          3D
Cudraflavone A
 53 57  0  0  0  0  0  0  0  0999 V2000
   -4.0887    4.0451   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427    2.7617    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    2.5476    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    1.7902   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    0.4742    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -0.4558    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -1.6760   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -2.5232   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   -3.7493   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322   -4.5679   -1.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -4.1842   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -3.3394   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -2.1015   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -1.2154   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -1.5786   -0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -0.8203   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.2561   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.4864    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525    0.7568    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    1.2124    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    2.4298    1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    0.4029    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    0.8458    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    1.9534    1.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    0.0022    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    1.5171    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585    1.0723    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -0.2142    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.0990    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5144    0.0407   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -0.9211   -0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    4.0311   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    4.8594    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754    4.3345   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434    3.4076    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108    1.6102    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    2.4832    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    1.9095   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    0.5986    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697   -2.2217   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723   -5.2244   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -5.1510   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -3.6292   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -2.2147   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    3.0497    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    2.5038    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674    1.7386    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052   -0.4805    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703   -1.7624    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -1.7408    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858    0.6801   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320    0.5033   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090   -0.9485   -1.5410 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 25  5  1  0
 13  7  1  0
 25 14  2  0
 22 16  1  0
 31 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 17 44  1  0
 21 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 30 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isocyclomorusin	HMDB

Chemical Formula

C₂₅H₂₂O₆

Average Molecular Weight

418.4386

Monoisotopic Molecular Weight

418.141638436

IUPAC Name

7,15-dihydroxy-19,19-dimethyl-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one

Traditional Name

isocyclomorusin

CAS Registry Number

96843-73-1

SMILES

CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O

InChI Identifier

InChI=1S/C25H22O6/c1-12(2)9-18-21-23(28)20-19(11-17-14(22(20)27)7-8-25(3,4)31-17)30-24(21)15-6-5-13(26)10-16(15)29-18/h5-11,18,26-27H,1-4H3

InChI Key

UEENYRGPBCHSLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110923 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030108)
Cell membrane (HMDB: HMDB0030108)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030108)

Source

Endogenous

Endogenous (HMDB: HMDB0030108)

Plant

Plant (HMDB: HMDB0030108)

Exogenous

Food

Food (HMDB: HMDB0030108)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030108)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	265 - 272 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.016 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	4.3	ALOGPS
logP	4.81	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.23	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	118.45 m³·mol⁻¹	ChemAxon
Polarizability	44.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	200.028	31661259
DarkChem	[M-H]-	196.888	31661259
DeepCCS	[M+H]+	195.024	30932474
DeepCCS	[M-H]-	192.628	30932474
DeepCCS	[M-2H]-	225.777	30932474
DeepCCS	[M+Na]+	200.936	30932474
AllCCS	[M+H]+	201.6	32859911
AllCCS	[M+H-H2O]+	198.8	32859911
AllCCS	[M+NH4]+	204.1	32859911
AllCCS	[M+Na]+	204.8	32859911
AllCCS	[M-H]-	200.3	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	199.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.92 minutes	32390414
Predicted by Siyang on May 30, 2022	15.2835 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3121.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	267.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	203.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	695.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	703.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1330.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	577.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1378.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	483.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	443.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	257.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	332.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cudraflavone A	CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O	4950.9	Standard polar	33892256
Cudraflavone A	CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O	3514.3	Standard non polar	33892256
Cudraflavone A	CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O	3759.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cudraflavone A,1TMS,isomer #1	CC(C)=CC1OC2=CC(O[Si](C)(C)C)=CC=C2C2=C1C(=O)C1=C(O)C3=C(C=C1O2)OC(C)(C)C=C3	3563.5	Semi standard non polar	33892256
Cudraflavone A,1TMS,isomer #2	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C=C1O2)OC(C)(C)C=C3	3554.5	Semi standard non polar	33892256
Cudraflavone A,2TMS,isomer #1	CC(C)=CC1OC2=CC(O[Si](C)(C)C)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C=C1O2)OC(C)(C)C=C3	3494.8	Semi standard non polar	33892256
Cudraflavone A,1TBDMS,isomer #1	CC(C)=CC1OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C2=C1C(=O)C1=C(O)C3=C(C=C1O2)OC(C)(C)C=C3	3799.5	Semi standard non polar	33892256
Cudraflavone A,1TBDMS,isomer #2	CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C=C1O2)OC(C)(C)C=C3	3774.7	Semi standard non polar	33892256
Cudraflavone A,2TBDMS,isomer #1	CC(C)=CC1OC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2C2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C=C1O2)OC(C)(C)C=C3	3922.2	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 - Cudraflavone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-5275900000-d700b32967162be0d8a7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudraflavone A GC-MS (2 TMS) - 70eV, Positive	splash10-0002-4151590000-9ea99c6e13d890d965b9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cudraflavone A 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 - Cudraflavone A 10V, Positive-QTOF	splash10-014i-1001900000-b7d162992970342fcae1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudraflavone A 20V, Positive-QTOF	splash10-03xr-2009500000-f76ffd8c30c373aa8b10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudraflavone A 40V, Positive-QTOF	splash10-067m-9105000000-414cac2210b76dc8f115	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudraflavone A 10V, Negative-QTOF	splash10-014i-0001900000-8c96519ef2a52e16dd2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudraflavone A 20V, Negative-QTOF	splash10-014i-1007900000-a0362795e881d169cbfe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudraflavone A 40V, Negative-QTOF	splash10-053r-3339000000-027e29c6050b1d4da1ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudraflavone A 10V, Positive-QTOF	splash10-014i-0000900000-05dfc1131f8b02e9e947	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudraflavone A 20V, Positive-QTOF	splash10-014i-0000900000-05dfc1131f8b02e9e947	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudraflavone A 40V, Positive-QTOF	splash10-014i-0091500000-cc9f0623adebd7335bd2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudraflavone A 10V, Negative-QTOF	splash10-014i-0000900000-0c2e3c045664a8c8905a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudraflavone A 20V, Negative-QTOF	splash10-014i-0000900000-0c2e3c045664a8c8905a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cudraflavone A 40V, Negative-QTOF	splash10-014l-0190200000-765161ea5d98ac18c93b	2021-09-25	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

FDB001907

KNApSAcK ID

C00030035

Chemspider ID

4475351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316261

PDB ID

Not Available

ChEBI ID

485485

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1817101

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 Cudraflavone A (HMDB0030108)

MOL for HMDB0030108 (Cudraflavone A)

3D MOL for HMDB0030108 (Cudraflavone A)

3D SDF for HMDB0030108 (Cudraflavone A)

3D-SDF for HMDB0030108 (Cudraflavone A)

PDB for HMDB0030108 (Cudraflavone A)

3D PDB for HMDB0030108 (Cudraflavone A)

SMILES for HMDB0030108 (Cudraflavone A)

INCHI for HMDB0030108 (Cudraflavone A)

Structure for HMDB0030108 (Cudraflavone A)

3D Structure for HMDB0030108 (Cudraflavone A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra