Summary

IMPPAT Phytochemical identifier: IMPHY008515

Phytochemical name: Maximaisoflavone J

Synonymous chemical names:
maxima isoflavone j

External chemical identifiers:
CID:177731, ChEMBL:CHEMBL3581069

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Chemical structure information

SMILES:
COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCC=C(C)C

InChI:
InChI=1S/C21H20O4/c1-14(2)10-11-24-17-8-9-18-20(12-17)25-13-19(21(18)22)15-4-6-16(23-3)7-5-15/h4-10,12-13H,11H2,1-3H3

InChIKey:
XZMVXCSKRYOMID-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccoccc6=O))cccc6)OCC=CC)C

Functional groups:
CC=C(C)C, c=O, 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: 0.672

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Chemical structure download