Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015866

Phytochemical name: Isosophoranone

Synonymous chemical names:
Isosophoranone, isosophoranone

External chemical identifiers:
CID:CID_10478290, ChEMBL:CHEMBL3747601, MolPort-028-610-188

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Chemical structure information

SMILES:
COc1c(ccc(c1CC=C(C)C)O)C1COc2c(C1=O)c(O)c(c(c2)O)CC=C(C)C

InChI:
InChI=1S/C26H30O6/c1-14(2)6-8-17-21(28)12-22-23(24(17)29)25(30)19(13-32-22)16-10-11-20(27)18(26(16)31-5)9-7-15(3)4/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3

InChIKey:
ARNVYCOTFWJTBS-UHFFFAOYSA-N

DeepSMILES:
COcccccc6CC=CC)C)))))O))))CCOccC6=O))cO)ccc6)O))CC=CC)C

Functional groups:
cOC, CC=C(C)C, cO, cC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OCC1c1ccccc1

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 1.902

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Chemical structure download