Summary

IMPPAT Phytochemical identifier: IMPHY008023

Phytochemical name: Ichthynone

Synonymous chemical names:
ichthynone

External chemical identifiers:
CID:3428129, ChEMBL:CHEMBL3039125, ChEBI:92492, SureChEMBL:SCHEMBL9924621

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Chemical structure information

SMILES:
COc1cc2c(=O)c(coc2c2c1OC(C)(C)C=C2)c1cc2OCOc2cc1OC

InChI:
InChI=1S/C23H20O7/c1-23(2)6-5-12-21-14(8-19(26-4)22(12)30-23)20(24)15(10-27-21)13-7-17-18(29-11-28-17)9-16(13)25-3/h5-10H,11H2,1-4H3

InChIKey:
NPYOKEDYJXYSTA-UHFFFAOYSA-N

DeepSMILES:
COcccc=O)ccoc6cc%10OCC)C)C=C6)))))))))cccOCOc5cc9OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2C3CCCOC3CCC12

Scaffold Graph level:
CC1C(C2CCC3CCCC3C2)CCC2C3CCCCC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.779

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Chemical structure download