Summary

IMPPAT Phytochemical identifier: IMPHY005405

Phytochemical name: Irisolone

Synonymous chemical names:
irisolone

External chemical identifiers:
CID:165103, ChEMBL:CHEMBL486826, FDASRS:076B48W589, SureChEMBL:SCHEMBL242540

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Chemical structure information

SMILES:
COc1c2OCOc2cc2c1c(=O)c(co2)c1ccc(cc1)O

InChI:
InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-11(15(14)19)9-2-4-10(18)5-3-9/h2-7,18H,8H2,1H3

InChIKey:
RSSZOUXCQUJNKL-UHFFFAOYSA-N

DeepSMILES:
COccOCOc5ccc9c=O)cco6))cccccc6))O

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: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.422

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Chemical structure download