Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000385

Phytochemical name: (+)-Leucocyanidin

Synonymous chemical names:
(+)leucocyanidin, (+)-leucocyanidin

External chemical identifiers:
CID:CID_155206, ChEMBL:CHEMBL126393, ZINC:ZINC000003591028

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Chemical structure information

SMILES:
Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H]([C@@H](c2c(c1)O)O)O

InChI:
InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1

InChIKey:
SBZWTSHAFILOTE-QLFBSQMISA-N

DeepSMILES:
OcccO[C@H]cccccc6)O))O)))))[C@H][C@@H]c6cc%10)O)))O))O

Functional groups:
cO, cOC, CO

Link to spectral information:
MSBNK-BS-BS003917, MSBNK-BS-BS003918, MSBNK-BS-BS003920, MSBNK-BS-BS003919

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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: Flavandiols (Leucoanthocyanidins)

NP-Likeness score: 2.354

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Chemical structure download