2-(2-Hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,7-diol

Details

• Internal ID: 70eb262b-e184-47d6-9a3d-783f981856f8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,7-diol
• InChI: InChI=1S/C15H26O3/c1-9-11(16)6-8-15(4)7-5-10(14(2,3)18)13(17)12(9)15/h10-13,16-18H,1,5-8H2,2-4H3
• InChI Key: PJDGWXXYLXLWMB-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: 1.80

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	95.14%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.80%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.53%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.45%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.99%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.10%	95.89%
CHEMBL1871	P10275	Androgen Receptor	85.05%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.00%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.04%	97.09%
CHEMBL1977	P11473	Vitamin D receptor	83.47%	99.43%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.14%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	82.12%	94.75%

Plants that contains it

• Dysphania botrys

Cross-Links

• PubChem: 162952215
• LOTUS: LTS0121212
• wikiData: Q105209895