Summary

IMPPAT Phytochemical identifier: IMPHY008496

Phytochemical name: Gambiriin B3

Synonymous chemical names:
gambiriin b3

External chemical identifiers:
CID:46173996, ChEBI:81330, ZINC:ZINC000056874794

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Chemical structure information

SMILES:
Oc1cc(O)c(c(c1)O)C[C@H]1Oc2c([C@H]1c1ccc(c(c1)O)O)c(O)c1c(c2)O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2/t23-,25+,27-,30+/m0/s1

InChIKey:
FFCVTFZKQFEUKL-YJRUHBOJSA-N

DeepSMILES:
OcccO)ccc6)O))C[C@H]Occ[C@H]5cccccc6)O))O))))))cO)ccc6)O[C@@H][C@H]C6)O))cccccc6)O))O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2Oc3cc4c(cc3C2c2ccccc2)CCC(c2ccccc2)O4)cc1

Scaffold Graph/Node level:
C1CCC(CC2OC3CC4OC(C5CCCCC5)CCC4CC3C2C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CC2CC3CC4CC(C5CCCCC5)CCC4CC3C2C2CCCCC2)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, Proanthocyanins

NP-Likeness score: 1.786

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Chemical structure download