(2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-2-ol

Details

• Internal ID: 8759aaba-d194-458c-8aef-6c581dabbdb1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-2-ol
• SMILES (Canonical): CC1=CCCC2(C1CC(CC2)(C(C)C)O)C
• SMILES (Isomeric): CC1=CCC[C@]2([C@H]1C[C@@](CC2)(C(C)C)O)C
• InChI: InChI=1S/C15H26O/c1-11(2)15(16)9-8-14(4)7-5-6-12(3)13(14)10-15/h6,11,13,16H,5,7-10H2,1-4H3/t13-,14+,15-/m0/s1
• InChI Key: XODMCSWLHUKKPW-ZNMIVQPWSA-N
• Popularity: 0 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

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	96.67%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.53%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.80%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.50%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	84.34%	90.17%
CHEMBL4208	P20618	Proteasome component C5	83.04%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.46%	90.24%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.08%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.25%	95.56%
CHEMBL2581	P07339	Cathepsin D	80.40%	98.95%

Plants that contains it

• Chiloscyphus polyanthos

Cross-Links

• PubChem: 15786170
• LOTUS: LTS0078975
• wikiData: Q105337709