Summary

IMPPAT Phytochemical identifier: IMPHY005310

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

Synonymous chemical names:
nimbione

External chemical identifiers:
CID:189404

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Chemical structure information

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

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

InChIKey:
LADNAJMEYZHPOD-MAUKXSAKSA-N

DeepSMILES:
O=CCC[C@][C@H]C6C)C))CC=O)cc6ccC)cc6)O)))))))))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: 2.654

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Chemical structure download