(2S,8S,8aR)-8,8a-dimethyl-2-prop-1-en-2-yl-1,3,4,6,7,8-hexahydronaphthalen-2-ol

Details

• Internal ID: 982e60cb-1433-4391-be0c-742c7f604e36
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (2S,8S,8aR)-8,8a-dimethyl-2-prop-1-en-2-yl-1,3,4,6,7,8-hexahydronaphthalen-2-ol
• SMILES (Canonical): CC1CCC=C2C1(CC(CC2)(C(=C)C)O)C
• SMILES (Isomeric): C[C@H]1CCC=C2[C@@]1(C[C@@](CC2)(C(=C)C)O)C
• InChI: InChI=1S/C15H24O/c1-11(2)15(16)9-8-13-7-5-6-12(3)14(13,4)10-15/h7,12,16H,1,5-6,8-10H2,2-4H3/t12-,14+,15-/m0/s1
• InChI Key: GXJHWPXQNVJRCC-CFVMTHIKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.80

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	93.29%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.53%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.58%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.50%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.55%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.56%	97.09%
CHEMBL1871	P10275	Androgen Receptor	83.38%	96.43%
CHEMBL4208	P20618	Proteasome component C5	82.40%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.39%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.09%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.96%	89.05%

Plants that contains it

• Ligularia cyathiceps

Cross-Links

• PubChem: 162850367
• LOTUS: LTS0122331
• wikiData: Q105023093