Summary

IMPPAT Phytochemical identifier: IMPHY005328

Phytochemical name: (4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione

Synonymous chemical names:
nimbinone

External chemical identifiers:
CID:189403

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Chemical structure information

SMILES:
O=C1CC[C@]2([C@H](C1(C)C)CC(=O)c1c2cc(O)c(c1)C)C

InChI:
InChI=1S/C18H22O3/c1-10-7-11-12(8-13(10)19)18(4)6-5-16(21)17(2,3)15(18)9-14(11)20/h7-8,15,19H,5-6,9H2,1-4H3/t15-,18+/m0/s1

InChIKey:
MMQUEGKYQBCKLZ-MAUKXSAKSA-N

DeepSMILES:
O=CCC[C@][C@H]C6C)C))CC=O)cc6ccO)cc6)C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2c3ccccc3C(=O)CC2C1

Scaffold Graph/Node level:
OC1CCC2C(C1)CC(O)C1CCCCC12

Scaffold Graph level:
CC1CCC2C(C1)CC(C)C1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Podocarpane diterpenoids

NP-Likeness score: 2.666

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Chemical structure download