Summary

IMPPAT Phytochemical identifier: IMPHY006800

Phytochemical name: [2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1S,2R,6R)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone

Synonymous chemical names:
kuwanol e

External chemical identifiers:
CID:101685339, ZINC:ZINC000085991627

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@H]1c1ccc(cc1O)O)C)c1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)C

InChI:
InChI=1S/C39H38O9/c1-20(2)4-10-27-31(42)13-12-28(38(27)47)39(48)36-29(26-11-9-25(41)19-33(26)44)14-21(3)15-30(36)37-34(45)16-22(17-35(37)46)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,29-30,36,40-47H,10,14H2,1-3H3/b6-5+/t29-,30+,36-/m0/s1

InChIKey:
HGFWVFTZYRJFRI-LJBAAKLNSA-N

DeepSMILES:
CC=CCccO)cccc6O))C=O)[C@@H][C@@H]C=CC[C@H]6cccccc6O)))O)))))))C)))ccO)cccc6O)))/C=C/cccccc6O)))O)))))))))))))))))))))C

Functional groups:
CC(C)=CC, CC=C(C)C, c/C=C/c, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)C1C(c2ccc(C=Cc3ccccc3)cc2)C=CCC1c1ccccc1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(CCC2CCCCC2)CC1

Scaffold Graph level:
CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids, Flavonoids

NP Classifier Class: Chalcones, Monomeric stilbenes

NP-Likeness score: 1.64

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Chemical structure download