Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013923

Phytochemical name: Procyanidin B6

Synonymous chemical names:
Procyanidin B6, procyanidin b6

External chemical identifiers:
CID:CID_474540, ChEMBL:CHEMBL502984, ChEBI:CHEBI:75619, ZINC:ZINC000042806801, SureChEMBL:SCHEMBL13999378

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29+,30+/m0/s1

InChIKey:
GMISZFQPFDAPGI-ZBRHZRBFSA-N

DeepSMILES:
OcccO)ccc6)O[C@@H][C@H][C@@H]6ccO)cccc6O))C[C@@H][C@H]O6)cccccc6)O))O))))))O)))))))))O))cccccc6)O))O

Functional groups:
cO, CO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCc3cc(C4CC(c5ccccc5)Oc5ccccc54)ccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CC(C4CC(C5CCCCC5)OC5CCCCC54)CCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CC(C4CC(C5CCCCC5)CC5CCCCC54)CCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Proanthocyanins

NP-Likeness score: 1.861

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Chemical structure download