(1S,4S,4aS,8aR)-1-Isopropyl-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-4a-ol

Details

• Internal ID: bbbfaa2b-c99f-4d41-9600-cbf7989d3e09
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,4S,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
• SMILES (Canonical): CC1CCC(C2C1(CCC(=C2)C)O)C(C)C
• SMILES (Isomeric): C[C@H]1CC[C@H]([C@H]2[C@@]1(CCC(=C2)C)O)C(C)C
• InChI: InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1
• InChI Key: COGPRPSWSKLKTF-AJNGGQMLSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.70

Synonyms

• 73365-77-2
• cis-cubenol
• CHEBI:192989
• COGPRPSWSKLKTF-AJNGGQMLSA-N

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	94.92%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.16%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.66%	95.56%
CHEMBL4072	P07858	Cathepsin B	86.34%	93.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.99%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.99%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.89%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.29%	98.95%
CHEMBL1871	P10275	Androgen Receptor	80.14%	96.43%

Plants that contains it

• Capillipedium parviflorum
• Lippia americana
• Porcelia macrocarpa

Cross-Links

• PubChem: 12304220
• LOTUS: LTS0045128
• wikiData: Q104966903