Summary

IMPPAT Phytochemical identifier: IMPHY004490

Phytochemical name: 3'-O-Methylorobol

Synonymous chemical names:
3-o-methylorobol

External chemical identifiers:
CID:5319744, ChEMBL:CHEMBL241402, ChEBI:70032, ZINC:ZINC000002561259, SureChEMBL:SCHEMBL13730131, MolPort-035-705-999

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O

InChI:
InChI=1S/C16H12O6/c1-21-13-4-8(2-3-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3

InChIKey:
ZMFBGWWGXBNJAC-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))ccoccc6=O))cO)ccc6)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.394

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Chemical structure download