Summary

IMPPAT Phytochemical identifier: IMPHY000590

Phytochemical name: Deguelin

Synonymous chemical names:
deguelin

External chemical identifiers:
CID:107935, ChEMBL:CHEMBL393417, ChEBI:4357, ZINC:ZINC000003978987, FDASRS:K5Z93K66IE, SureChEMBL:SCHEMBL73183, MolPort-003-665-481

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C

InChI:
InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1

InChIKey:
ORDAZKGHSNRHTD-UXHICEINSA-N

DeepSMILES:
COcccccc6OC))))OC[C@@H][C@H]6C=O)ccO6)cC=CCOc6cc%10))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3

Scaffold Graph/Node level:
OC1C2CCC3OCCCC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CCCCC3C2CC2CCC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones, Rotenoids

NP-Likeness score: 2.264

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Chemical structure download