Summary

IMPPAT Phytochemical identifier: IMPHY014920

Phytochemical name: 2-(3,4-dihydroxyphenyl)-8-[1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Synonymous chemical names:
gambiriin a1

External chemical identifiers:
CID:56961712

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Chemical structure information

SMILES:
Oc1cc(O)c(c(c1)O)CC(C(c1c(O)cc(c2c1OC(C(C2)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2

InChIKey:
AAOPKIFUFWCDQZ-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)O))CCCccO)cccc6OCCC6)O))cccccc6)O))O)))))))))O)))))cccccc6)O))O))))))O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCC(c2ccccc2)c2cccc3c2OC(c2ccccc2)CC3)cc1

Scaffold Graph/Node level:
C1CCC(CCC(C2CCCCC2)C2CCCC3CCC(C4CCCCC4)OC32)CC1

Scaffold Graph level:
C1CCC(CCC(C2CCCCC2)C2CCCC3CCC(C4CCCCC4)CC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones, Flavan-3-ols, Flavonolignans

NP-Likeness score: 1.655

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Chemical structure download