(3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene

Details

• Internal ID: 0751f301-f5bc-4e35-8eff-aae4610eb683
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene
• SMILES (Canonical): CC1CCC2=C(CCC(C2C1)C(C)C)C
• SMILES (Isomeric): C[C@H]1CCC2=C(CC[C@@H]([C@H]2C1)C(C)C)C
• InChI: InChI=1S/C15H26/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-11,13,15H,5-9H2,1-4H3/t11-,13+,15+/m0/s1
• InChI Key: AGYZDIXPIMYUJW-NJZAAPMLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆
• Molecular Weight: 206.37 g/mol
• Exact Mass: 206.203450829 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.70

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
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.31%	97.23%
CHEMBL1871	P10275	Androgen Receptor	87.47%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.02%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.50%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.38%	96.47%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.87%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.64%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.58%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.28%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.19%	98.95%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 163050319
• LOTUS: LTS0271132
• wikiData: Q104912105