Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003331

Phytochemical name: Procyanidin B1

Synonymous chemical names:
procyanidin dimer b1, proanthocyanidins b-1, procyanidin b-1, procyanidin b1, procyanidins b1, Procyanidin B1

External chemical identifiers:
CID:CID_11250133, ChEMBL:CHEMBL504937, ChEBI:CHEBI:75633, ZINC:ZINC000026490620, FDASRS:0566J48E7X, SureChEMBL:SCHEMBL676745, MolPort-003-927-506

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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]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1

InChIKey:
XFZJEEAOWLFHDH-UKWJTHFESA-N

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

Functional groups:
cO, CO, cOC

Link to spectral information:
MSBNK-RIKEN-PR306037, MSBNK-RIKEN-PR306043, MSBNK-RIKEN-PR306049, MSBNK-RIKEN-PR306054, MSBNK-RIKEN-PR306060, MSBNK-RIKEN-PR306066, MSBNK-RIKEN_ReSpect-PS045901, MSBNK-RIKEN-PR309378, MSBNK-RIKEN-PR309379, MSBNK-RIKEN-PR306031, MSBNK-RIKEN_ReSpect-PS045902, MSBNK-RIKEN_ReSpect-PS045905, MSBNK-RIKEN_ReSpect-PS045908, MSBNK-RIKEN-PR306072, MSBNK-RIKEN-PR306025, MSBNK-RIKEN_ReSpect-PS045907, MSBNK-RIKEN-PR306013, MSBNK-RIKEN-PR306019, MSBNK-BS-BS003943, MSBNK-BS-BS003944, MSBNK-BS-BS003945, MSBNK-BS-BS003947, MSBNK-BS-BS003948, MSBNK-RIKEN-PR100266, MSBNK-BS-BS003946, MSBNK-RIKEN-PR302347, MSBNK-RIKEN-PR302353, MSBNK-RIKEN-PR302359, MSBNK-RIKEN-PR302370, MSBNK-RIKEN-PR302396, MSBNK-RIKEN-PR306007, MSBNK-RIKEN-PR100691

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Molecular scaffolds

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

Scaffold Graph/Node level:
C1CCC(C2CC(C3CCCC4CCC(C5CCCCC5)OC43)C3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5CCCCC54)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: 1.929

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Chemical structure download