Summary

IMPPAT Phytochemical identifier: IMPHY004996

Phytochemical name: Dichotomitin

Synonymous chemical names:
5,3'-dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone

External chemical identifiers:
CID:5316653, MolPort-044-727-490

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Chemical structure information

SMILES:
COc1c(O)cc(cc1OC)c1coc2c(c1=O)c(O)c1c(c2)OCO1

InChI:
InChI=1S/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3

InChIKey:
PFFOGGCBLWTCPM-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6OC))))ccoccc6=O))cO)ccc6)OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCOC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCC3CC21

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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: 1.596

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Chemical structure download