Summary

IMPPAT Phytochemical identifier: IMPHY007801

Phytochemical name: Dehydrodihydrorotenone

Synonymous chemical names:
dehydrodihydrorotenone

External chemical identifiers:
CID:3950722, ChEMBL:CHEMBL3039066, ChEBI:93848, SureChEMBL:SCHEMBL4278197

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Chemical structure information

SMILES:
COc1cc2-c3c(COc2cc1OC)oc1c(c3=O)ccc2c1CC(O2)C(C)C

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

InChIKey:
BHCBWJBSVOKHRJ-UHFFFAOYSA-N

DeepSMILES:
COccc-ccCOc6cc%10OC)))))))occc6=O))cccc6CCO5)CC)C

Functional groups:
c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3c4c(ccc13)OCC4)COc1ccccc1-2

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: 1.305

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Chemical structure download