Summary

IMPPAT Phytochemical identifier: IMPHY009204

Phytochemical name: Robustin methyl ether

Synonymous chemical names:
robustin methyl ether

External chemical identifiers:
CID:44260106, ZINC:ZINC000014687505

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Chemical structure information

SMILES:
COc1c(c2ccc3c(c2)OCO3)c(=O)oc2c1c(OC)c1c(c2)OC(C=C1)(C)C

InChI:
InChI=1S/C23H20O7/c1-23(2)8-7-13-15(30-23)10-17-19(20(13)25-3)21(26-4)18(22(24)29-17)12-5-6-14-16(9-12)28-11-27-14/h5-10H,11H2,1-4H3

InChIKey:
OJMVWQKOYQXIJO-UHFFFAOYSA-N

DeepSMILES:
COcccccccc6)OCO5))))))))c=O)occ6cOC))ccc6)OCC=C6))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc3c(cc2cc1-c1ccc2c(c1)OCO2)C=CCO3

Scaffold Graph/Node level:
OC1OC2CC3OCCCC3CC2CC1C1CCC2OCOC2C1

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2CC1C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-3-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins

NP-Likeness score: 1.675

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Chemical structure download