Summary

IMPPAT Phytochemical identifier: IMPHY013041

Phytochemical name: Desmodol

Synonymous chemical names:
desmodol

External chemical identifiers:
CID:11100628, ZINC:ZINC000013437160

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Chemical structure information

SMILES:
Cc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O

InChI:
InChI=1S/C21H18O6/c1-10-18(25)17-15(24)9-16(11-4-5-13(22)14(23)8-11)26-20(17)12-6-7-21(2,3)27-19(10)12/h4-9,22-23,25H,1-3H3

InChIKey:
RYSJCVDFCLGDMM-UHFFFAOYSA-N

DeepSMILES:
CccOCC)C)C=Cc6ccc%10O))c=O)cco6)cccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 2.377

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Chemical structure download