4,8a-Dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol

Details

• Internal ID: b6b41d59-aeb1-4509-b060-e02cb0fe3ab8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol
• SMILES (Canonical): CC(C)C1=CC2C(CC1)(C(CCC2(C)O)O)C
• SMILES (Isomeric): CC(C)C1=CC2C(CC1)(C(CCC2(C)O)O)C
• InChI: InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h9-10,12-13,16-17H,5-8H2,1-4H3
• InChI Key: RGIVMNUHSHEEPN-UHFFFAOYSA-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: 2.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.23%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.09%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.15%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.13%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.00%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.17%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.60%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	83.59%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	83.03%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	82.64%	90.17%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 14396688
• LOTUS: LTS0205790
• wikiData: Q105235885