Summary

IMPPAT Phytochemical identifier: IMPHY009189

Phytochemical name: Robustone methyl ether

Synonymous chemical names:
robustone methyl ether, robustone-me ether

External chemical identifiers:
CID:3473650, ChEMBL:CHEMBL1403041, ChEBI:109548

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Chemical structure information

SMILES:
COc1c2C=CC(Oc2cc2c1c(=O)c(co2)c1ccc2c(c1)OCO2)(C)C

InChI:
InChI=1S/C22H18O6/c1-22(2)7-6-13-16(28-22)9-18-19(21(13)24-3)20(23)14(10-25-18)12-4-5-15-17(8-12)27-11-26-15/h4-10H,11H2,1-3H3

InChIKey:
OKBNMQXBQLZQEM-UHFFFAOYSA-N

DeepSMILES:
COccC=CCOc6ccc%10c=O)cco6))cccccc6)OCO5)))))))))))))))C)C

Functional groups:
c1cOCO1, c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C(C2CCC3CCCC3C2)CCC2CC3CCCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones, Isoflavones

NP-Likeness score: 1.849

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Chemical structure download