Summary

IMPPAT Phytochemical identifier: IMPHY010493

Phytochemical name: Gambiriin A3

Synonymous chemical names:
gambiriin a3

External chemical identifiers:
CID:46173995, ChEBI:81327, ZINC:ZINC000056874790

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Chemical structure information

SMILES:
Oc1cc(O)c(c(c1)O)C[C@@H]([C@@H](c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)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)9-23(38)27(12-1-3-17(32)21(36)5-12)28-24(39)11-26-16(29(28)41)10-25(40)30(42-26)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-41H,9-10H2/t23-,25-,27-,30+/m0/s1

InChIKey:
MIFNNWIZHGVHPR-BKVCSMAQSA-N

DeepSMILES:
OcccO)ccc6)O))C[C@@H][C@@H]ccO)cccc6O))C[C@@H][C@H]O6)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)c2ccc3c(c2)CCC(c2ccccc2)O3)cc1

Scaffold Graph/Node level:
C1CCC(CCC(C2CCCCC2)C2CCC3OC(C4CCCCC4)CCC3C2)CC1

Scaffold Graph level:
C1CCC(CCC(C2CCCCC2)C2CCC3CC(C4CCCCC4)CCC3C2)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: Flavan-3-ols, Flavonolignans

NP-Likeness score: 1.653

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Chemical structure download