Summary

IMPPAT Phytochemical identifier: IMPHY010120

Phytochemical name: Fisetinidol-4alpha-ol

Synonymous chemical names:
(+)mollisacacidin, mollisacacidin

External chemical identifiers:
CID:164762, ZINC:ZINC000006092138, SureChEMBL:SCHEMBL9161330

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Chemical structure information

SMILES:
Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14+,15-/m1/s1

InChIKey:
OFZBQQUVMQGHDJ-QLFBSQMISA-N

DeepSMILES:
Occcccc6)O[C@@H][C@H][C@@H]6O))O))cccccc6)O))O

Functional groups:
CO, cO, cOC

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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: 2.196

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Chemical structure download