Summary

IMPPAT Phytochemical identifier: IMPHY003324

Phytochemical name: (+)-Vestitol

Synonymous chemical names:
vestitol

External chemical identifiers:
CID:177149, ChEMBL:CHEMBL252913, ChEBI:9971, ZINC:ZINC000002554893, FDASRS:YRP165YV4N, SureChEMBL:SCHEMBL13829404, MolPort-047-585-133

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Chemical structure information

SMILES:
COc1ccc(c(c1)O)[C@H]1COc2c(C1)ccc(c2)O

InChI:
InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m1/s1

InChIKey:
XRVFNNUXNVWYTI-LLVKDONJSA-N

DeepSMILES:
COcccccc6)O))[C@H]COccC6)cccc6)O

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2COc3ccccc3C2)cc1

Scaffold Graph/Node level:
C1CCC(C2COC3CCCCC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 1.285

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Chemical structure download