Summary

IMPPAT Phytochemical identifier: IMPHY015045

Phytochemical name: Procyanidin C1

Synonymous chemical names:
proanthocyanidin c-1, proanthocyanidins c-1, procyanidin c1

External chemical identifiers:
CID:169853, ChEMBL:CHEMBL290632, ChEBI:75643, ZINC:ZINC000096095372, FDASRS:33516LCW4F, SureChEMBL:SCHEMBL678609, MolPort-046-426-713

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1

InChIKey:
MOJZMWJRUKIQGL-XILRTYJMSA-N

DeepSMILES:
OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@H]cccccc6)O))O)))))[C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))))))O))))))O))cccccc6)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: 1.32

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Chemical structure download