Summary

IMPPAT Phytochemical identifier: IMPHY008661

Phytochemical name: Procyanidin dimer B7

Synonymous chemical names:
procyanidin dimer b7

External chemical identifiers:
CID:131752345

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Chemical structure information

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

InChI:
InChI=1S/C30H26O12/c31-13-7-20(36)23-22(8-13)42-30(12-2-4-17(33)19(35)6-12)28(40)25(23)24-21(37)9-14-15(26(24)38)10-41-29(27(14)39)11-1-3-16(32)18(34)5-11/h1-9,25,27-40H,10H2/t25-,27+,28?,29-,30-/m1/s1

InChIKey:
OHIUVDQGXUITJQ-RRZQRCDDSA-N

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

Functional groups:
CO, COC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Cc3ccc(C4CC(c5ccccc5)Oc5ccccc54)cc3CO2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCC(C4CC(C5CCCCC5)OC5CCCCC54)CC3CO2)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: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Proanthocyanins

NP-Likeness score: 1.792

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Chemical structure download