Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015865

Phytochemical name: Sophoronol

Synonymous chemical names:
Sophoronol, sophoronol

External chemical identifiers:
CID:CID_15138471, ChEMBL:CHEMBL550446

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Chemical structure information

SMILES:
COc1c2C=CC(Oc2ccc1C1(O)COc2c(C1=O)c(O)cc(c2)O)(C)C

InChI:
InChI=1S/C21H20O7/c1-20(2)7-6-12-15(28-20)5-4-13(18(12)26-3)21(25)10-27-16-9-11(22)8-14(23)17(16)19(21)24/h4-9,22-23,25H,10H2,1-3H3

InChIKey:
SYJLLCMGTNPNAB-UHFFFAOYSA-N

DeepSMILES:
COccC=CCOc6ccc%10CO)COccC6=O))cO)ccc6)O))))))))))))))C)C

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

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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: 2.643

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Chemical structure download