(2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol

Details

• Internal ID: 66ce1f75-b73a-4289-bf7a-d363e4c71178
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol
• SMILES (Canonical): CC1CCCC2=CCC(CC12C)C(C)(CO)O
• SMILES (Isomeric): C[C@@H]1CCCC2=CC[C@@H](C[C@]12C)[C@](C)(CO)O
• InChI: InChI=1S/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3/t11-,13+,14-,15+/m1/s1
• InChI Key: XJXXJYGANFEEDD-BEAPCOKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.70

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	99.53%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.22%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.03%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.89%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.89%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.19%	93.99%
CHEMBL1871	P10275	Androgen Receptor	83.01%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.49%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	81.72%	94.75%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 162922155
• LOTUS: LTS0164221
• wikiData: Q105329307