Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000269

Phytochemical name: Cianidanol

Synonymous chemical names:
(+)catechin, (+)-catechin, d-catechin, (+) catechin, catechin (+), catechin, catechin, (+)-

External chemical identifiers:
CID:CID_9064, ChEMBL:CHEMBL311498, ChEBI:CHEBI:15600, ZINC:ZINC000000119983, FDASRS:8R1V1STN48, SureChEMBL:SCHEMBL19741, MolPort-001-740-277

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Chemical structure information

SMILES:
Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O

InChI:
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1

InChIKey:
PFTAWBLQPZVEMU-DZGCQCFKSA-N

DeepSMILES:
OcccO[C@H]cccccc6)O))O)))))[C@H]Cc6cc%10)O))))O

Functional groups:
cO, cOC, CO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PT204550, MSBNK-IPB_Halle-PB002431, MSBNK-IPB_Halle-PB002432, MSBNK-RIKEN-PR100262, MSBNK-RIKEN-PR100687, MSBNK-RIKEN_ReSpect-PM000403, MSBNK-RIKEN_ReSpect-PS045503, MSBNK-RIKEN_ReSpect-PS045502, MSBNK-RIKEN_ReSpect-PS045504, MSBNK-RIKEN_ReSpect-PS045507, MSBNK-RIKEN_ReSpect-PT104550, MSBNK-IPB_Halle-PB002430, MSBNK-RIKEN_ReSpect-PS045501, MSBNK-RIKEN_ReSpect-PS045508, MSBNK-IPB_Halle-PB002429, MSBNK-IPB_Halle-PB001331, MSBNK-IPB_Halle-PB001332, MSBNK-BGC_Munich-RP017802, MSBNK-BGC_Munich-RP017803, MSBNK-BGC_Munich-RP017811, MSBNK-BGC_Munich-RP017812, MSBNK-BGC_Munich-RP017813, MSBNK-BGC_Munich-RP017801, MSBNK-BS-BS003014, MSBNK-BS-BS003015, MSBNK-BS-BS003016, MSBNK-IPB_Halle-PB001329, MSBNK-IPB_Halle-PB001330, MSBNK-BS-BS003013

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)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

NP-Likeness score: 2.304

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Chemical structure download