Summary

IMPPAT Phytochemical identifier: IMPHY001264

Phytochemical name: Apiforol

Synonymous chemical names:
apiforol

External chemical identifiers:
CID:443638, ChEBI:74812, SureChEMBL:SCHEMBL14339449

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@@H]1CC(O)c2c(O1)cc(cc2O)O

InChI:
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1

InChIKey:
RPKUCYSGAXIESU-ABLWVSNPSA-N

DeepSMILES:
Occcccc6))[C@@H]CCO)ccO6)cccc6O)))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: Flavan-3-ols, Flavandiols (Leucoanthocyanidins)

NP-Likeness score: 1.996

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Chemical structure download