Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001400

Phytochemical name: Betuletol

Synonymous chemical names:
betuletol

External chemical identifiers:
CID:CID_5459196, ChEMBL:CHEMBL311155

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Chemical structure information

SMILES:
COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC

InChI:
InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3

InChIKey:
MSLBFGWANLXSOK-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))cocccO)ccc6c=O)c%10O))))O))OC

Functional groups:
cOC, coc, cO, c=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.31

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Chemical structure download