Summary

IMPPAT Phytochemical identifier: IMPHY011517

Phytochemical name: (1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(12H)-one, 1,2-dihydro-2-alpha-isopropyl-8,9-dimethoxy-

Synonymous chemical names:
6a,12a-dehydrorotenone, dehydrorotenone

External chemical identifiers:
CID:99190, ChEMBL:CHEMBL7940

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Chemical structure information

SMILES:
COc1cc2-c3c(COc2cc1OC)oc1c(c3=O)ccc2c1C[C@@H](O2)C(=C)C

InChI:
InChI=1S/C23H20O6/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/h5-7,9,16H,1,8,10H2,2-4H3/t16-/m1/s1

InChIKey:
GFERNZCCTZEIET-MRXNPFEDSA-N

DeepSMILES:
COccc-ccCOc6cc%10OC)))))))occc6=O))cccc6C[C@@H]O5)C=C)C

Functional groups:
C=C(C)C, 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: 1.513

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Chemical structure download