Summary

IMPPAT Phytochemical identifier: IMPHY000569

Phytochemical name: Procyanidin

Synonymous chemical names:
procyanadin, procyanidin, procyanidins

External chemical identifiers:
CID:107876, ChEBI:166895, SureChEMBL:SCHEMBL15091123, MolPort-009-758-937

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)OC(C(C2)OC1(Oc2cc(O)cc(c2C(C1O)O)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2

InChIKey:
HGVVOUNEGQIPMS-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)OCCC6)OCOcccO)ccc6CC%10O))O)))O)))))))cccccc6)O))O))))))))cccccc6)O))O

Functional groups:
CO, cO, cOC, cOC(c)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Oc3ccccc3CC2OC2(c3ccccc3)CCc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2(C3CCCCC3)CCC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3CC2CC2(C3CCCCC3)CCC3CCCCC3C2)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: 1.71

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Chemical structure download