Summary

IMPPAT Phytochemical identifier: IMPHY007954

Phytochemical name: Dolabriproanthocyanidin

Synonymous chemical names:
dolabriproanthocyanidin

External chemical identifiers:
CID:71438929

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Chemical structure information

SMILES:
Oc1ccc2c(c1)OC(C(C2c1c(O)ccc2c1OC(c1cc(O)c(c(c1)O)O)C(C2c1c(O)cc(c2c1OC(C(C2)O)c1ccc(c(c1)O)O)O)O)O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C45H38O18/c46-18-2-3-19-32(12-18)61-42(16-8-27(52)37(57)28(53)9-16)39(59)33(19)35-23(48)6-4-20-34(40(60)43(63-44(20)35)17-10-29(54)38(58)30(55)11-17)36-26(51)14-24(49)21-13-31(56)41(62-45(21)36)15-1-5-22(47)25(50)7-15/h1-12,14,31,33-34,39-43,46-60H,13H2

InChIKey:
RKJVANRASYOWEX-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)OCCC6ccO)cccc6OCcccO)ccc6)O))O)))))CC6ccO)cccc6OCCC6)O))cccccc6)O))O)))))))))O))))))O)))))))))))O))cccO)ccc6)O))O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC(C3CCCC4C(C5CCCC6CCC(C7CCCCC7)OC65)CC(C5CCCCC5)OC34)C3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5C(C6CC(C7CCCCC7)CC7CCCCC76)CCCC45)C3C2)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: 1.466

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Chemical structure download