Summary

IMPPAT Phytochemical identifier: IMPHY000093

Phytochemical name: Nimbiol

Synonymous chemical names:
nimbiol

External chemical identifiers:
CID:11119228, ChEMBL:CHEMBL3261317, FDASRS:R98DK0A54O, SureChEMBL:SCHEMBL5013007

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Chemical structure information

SMILES:
O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C)c(c2)O)C

InChI:
InChI=1S/C18H24O2/c1-11-8-12-13(9-14(11)19)18(4)7-5-6-17(2,3)16(18)10-15(12)20/h8-9,16,19H,5-7,10H2,1-4H3/t16-,18+/m0/s1

InChIKey:
XVAVQANUJQBBFF-FUHWJXTLSA-N

DeepSMILES:
O=CC[C@H]CC)C)CCC[C@@]6cc%10ccC)cc6)O))))))C

Functional groups:
cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2c2ccccc21

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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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: 2.503

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Chemical structure download