Summary

IMPPAT Phytochemical identifier: IMPHY012700

Phytochemical name: Robustic acid methyl ether

Synonymous chemical names:
robustic acid me ether

External chemical identifiers:
CID:4262362, ChEMBL:CHEMBL3039033, ZINC:ZINC000003978531, SureChEMBL:SCHEMBL12062097

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Chemical structure information

SMILES:
COc1c(c2ccc(cc2)OC)c(=O)oc2c1c(OC)c1c(c2)OC(C=C1)(C)C

InChI:
InChI=1S/C23H22O6/c1-23(2)11-10-15-16(29-23)12-17-19(20(15)26-4)21(27-5)18(22(24)28-17)13-6-8-14(25-3)9-7-13/h6-12H,1-5H3

InChIKey:
UPHWJAWTGRBPAJ-UHFFFAOYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc3c(cc2cc1-c1ccccc1)C=CCO3

Scaffold Graph/Node level:
OC1OC2CC3OCCCC3CC2CC1C1CCCCC1

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2CC1C1CCCCC1

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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: 1.593

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Chemical structure download