2-(7-hydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl)propane-1,2-diol

Details

• Internal ID: cbcef5d9-f36c-427a-89cc-357db654b6b3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 2-(7-hydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl)propane-1,2-diol
• SMILES (Canonical): CC1C(CCC2=CCC(CC12C)C(C)(CO)O)O
• SMILES (Isomeric): CC1C(CCC2=CCC(CC12C)C(C)(CO)O)O
• InChI: InChI=1S/C15H26O3/c1-10-13(17)7-6-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h4,10,12-13,16-18H,5-9H2,1-3H3
• InChI Key: NNTOBXLJHWUJOK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.30

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	98.94%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.02%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.57%	95.93%
CHEMBL2581	P07339	Cathepsin D	91.40%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.48%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.09%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.27%	93.99%
CHEMBL1871	P10275	Androgen Receptor	84.00%	96.43%
CHEMBL2996	Q05655	Protein kinase C delta	82.41%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.96%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	80.49%	94.75%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 72956747
• LOTUS: LTS0124057
• wikiData: Q105182312