Summary

IMPPAT Phytochemical identifier: IMPHY013398

Phytochemical name: Rotenol

Synonymous chemical names:
rotenol

External chemical identifiers:
CID:44257420, SureChEMBL:SCHEMBL1934355

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)OCCC2C(=O)c1ccc2c(c1O)C[C@@H](O2)C(=C)C

InChI:
InChI=1S/C23H24O6/c1-12(2)18-10-16-17(29-18)6-5-14(23(16)25)22(24)13-7-8-28-19-11-21(27-4)20(26-3)9-15(13)19/h5-6,9,11,13,18,25H,1,7-8,10H2,2-4H3/t13?,18-/m1/s1

InChIKey:
PNGWMVLNWUQYJN-PQJIZZRHSA-N

DeepSMILES:
COcccccc6OC))))OCCC6C=O)cccccc6O))C[C@@H]O5)C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccc2c(c1)CCO2)C1CCOc2ccccc21

Scaffold Graph/Node level:
OC(C1CCC2OCCC2C1)C1CCOC2CCCCC21

Scaffold Graph level:
CC(C1CCC2CCCC2C1)C1CCCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 1.371

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Chemical structure download