Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011219

Phytochemical name: Irisflorentin

Synonymous chemical names:
irisflorentin, Irisflorentin

External chemical identifiers:
CID:CID_170569, ChEMBL:CHEMBL487216, ChEBI:CHEBI:81410, ZINC:ZINC000005999015, MolPort-020-005-753

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)c1coc2c(c1=O)c(OC)c1c(c2)OCO1

InChI:
InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3

InChIKey:
RISXUTCDCPHJFQ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))OC))))ccoccc6=O))cOC))ccc6)OCO5

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

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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: 1.074

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Chemical structure download