Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005086

Phytochemical name: Cadabicilone

Synonymous chemical names:
cadabicilone

External chemical identifiers:
CID:CID_325292, ChEMBL:CHEMBL1556978, ChEBI:CHEBI:174307, MolPort-003-724-685

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Chemical structure information

SMILES:
CC1C(=O)OC2C1CCC1(C2C(C)C(=O)CC1)C

InChI:
InChI=1S/C15H22O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8-10,12-13H,4-7H2,1-3H3

InChIKey:
BXRGGUXPWTWACZ-UHFFFAOYSA-N

DeepSMILES:
CCC=O)OCC5CCCC6CC)C=O)CC6)))))C

Functional groups:
COC(=O)C, CC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CCC3CC(=O)OC3C2C1

Scaffold Graph/Node level:
OC1CCC2CCC3CC(O)OC3C2C1

Scaffold Graph level:
CC1CCC2CCC3CC(C)CC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.607

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Chemical structure download