Summary

IMPPAT Phytochemical identifier: IMPHY012211

Phytochemical name: 12a-Hydroxyrotenone

Synonymous chemical names:
12a-hydroxy rotenone, rotenolone

External chemical identifiers:
CID:68184, ChEMBL:CHEMBL240545, ChEBI:68051, ZINC:ZINC000004098734

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Chemical structure information

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

InChI:
InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1

InChIKey:
JFVKWCYZKMUTLH-AYPBNUJASA-N

DeepSMILES:
COcccccc6OC))))OC[C@@H][C@@]6O)C=O)ccO6)cC[C@@H]Oc5cc9))))C=C)C

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21

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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: Rotenoids

NP-Likeness score: 2.181

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Chemical structure download