Summary

IMPPAT Phytochemical identifier: IMPHY003838

Phytochemical name: Gambiriin B1

Synonymous chemical names:
gambiriin b1

External chemical identifiers:
CID:16203169, ChEBI:81328, ZINC:ZINC000056874792

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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)c1O[C@@H]([C@H](Cc1c(c2)O)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)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29+/m0/s1

InChIKey:
HLOYODWMNGTCGH-SEGPTPNXSA-N

DeepSMILES:
OcccO)ccc6)O))C[C@@H]Occ[C@H]5cccccc6)O))O))))))cO[C@@H][C@H]Cc6cc%10)O))))O))cccccc6)O))O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2Oc3ccc4c(c3C2c2ccccc2)OC(c2ccccc2)CC4)cc1

Scaffold Graph/Node level:
C1CCC(CC2OC3CCC4CCC(C5CCCCC5)OC4C3C2C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CC2CC3CCC4CCC(C5CCCCC5)CC4C3C2C2CCCCC2)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: 1.797

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Chemical structure download