Summary

IMPPAT Phytochemical identifier: IMPHY008470

Phytochemical name: Isosophoronol

Synonymous chemical names:
isosophoronol

External chemical identifiers:
CID:44257392

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Chemical structure information

SMILES:
COc1c(ccc2c1C=CC(O2)(C)C)C1COc2c(C1=O)c(O)cc(c2)O

InChI:
InChI=1S/C21H20O6/c1-21(2)7-6-13-16(27-21)5-4-12(20(13)25-3)14-10-26-17-9-11(22)8-15(23)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3

InChIKey:
OZWAYRPZCFAHRV-UHFFFAOYSA-N

DeepSMILES:
COcccccc6C=CCO6)C)C))))))))CCOccC6=O))cO)ccc6)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OCC1c1ccc2c(c1)C=CCO2

Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCCC2C1

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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: 2.402

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Chemical structure download