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

Details

• Internal ID: a9a94bc8-6069-4395-8d4d-b3404e262b97
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 2-(5-hydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl)propane-1,2-diol
• SMILES (Canonical): CC1CCC(C2=CCC(CC12C)C(C)(CO)O)O
• SMILES (Isomeric): CC1CCC(C2=CCC(CC12C)C(C)(CO)O)O
• InChI: InChI=1S/C15H26O3/c1-10-4-7-13(17)12-6-5-11(8-14(10,12)2)15(3,18)9-16/h6,10-11,13,16-18H,4-5,7-9H2,1-3H3
• InChI Key: ZHEFLRLQAKKPDL-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: 1.20

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	98.48%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.98%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.37%	95.93%
CHEMBL2581	P07339	Cathepsin D	87.96%	98.95%
CHEMBL1871	P10275	Androgen Receptor	86.21%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.80%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.46%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.29%	95.89%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 14219401
• LOTUS: LTS0098387
• wikiData: Q105375667