Summary

IMPPAT Phytochemical identifier: IMPHY012651

Phytochemical name: Derrustone

Synonymous chemical names:
derrustone

External chemical identifiers:
CID:629853, ChEMBL:CHEMBL252721, ChEBI:114196, SureChEMBL:SCHEMBL13657435

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1)occ(c2=O)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C18H14O6/c1-20-11-6-15(21-2)17-16(7-11)22-8-12(18(17)19)10-3-4-13-14(5-10)24-9-23-13/h3-8H,9H2,1-2H3

InChIKey:
IMPPSJRGMZYGJW-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6)occc6=O))cccccc6)OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCC2C1

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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: 0.766

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Chemical structure download