Bicyclo[5.3.0]decane, 2-methylene-5-(1-methylvinyl)-8-methyl-

Details

• Internal ID: 7c30e44b-4388-4e97-afcf-78db60c19822
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
• SMILES (Canonical): CC1CCC2C1CC(CCC2=C)C(=C)C
• SMILES (Isomeric): CC1CCC2C1CC(CCC2=C)C(=C)C
• InChI: InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-15H,1,3,5-9H2,2,4H3
• InChI Key: XPMNUVZBXVZTSW-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.30

Synonyms

• Bicyclo[5.3.0]decane, 2-methylene-5-(1-methylvinyl)-8-methyl-
• 7-Isopropenyl-1-methyl-4-methylenedecahydroazulene #
• 2-methylene-5-(1-methylvinyl)-8-methyl-bicyclo[5.3.0]decane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.94%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.27%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.15%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.99%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.45%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.42%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	83.10%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.05%	100.00%

Plants that contains it

• Atractylodes macrocephala
• Cymbopogon schoenanthus

Cross-Links

• PubChem: 564533
• LOTUS: LTS0163433
• wikiData: Q105338846