(3S,3aS,7S,8aR)-3,8,8-Trimethyl-6-methyleneoctahydro-1H-3a,7-methanoazulene

Details

• Internal ID: e6ccef21-d1c9-497b-8812-90c54342b2ce
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: (1S,2S,5R,7S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecane
• SMILES (Canonical): CC1CCC2C13CCC(=C)C(C3)C2(C)C
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@]13CCC(=C)[C@H](C3)C2(C)C
• InChI: InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1
• InChI Key: DYLPEFGBWGEFBB-XPCVCDNBSA-N
• Popularity: 1 reference 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: 4.90

Synonyms

There are no found synonyms.

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.84%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.06%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.75%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.47%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.44%	96.38%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.89%	94.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.33%	97.09%
CHEMBL233	P35372	Mu opioid receptor	80.23%	97.93%

Plants that contains it

• Sciadopitys verticillata

Cross-Links

• PubChem: 60147454
• LOTUS: LTS0066133
• wikiData: Q104991423