1,4a-Dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol

Details

• Internal ID: 4f152140-8214-4483-b749-a2292f9fc6d0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol
• SMILES (Canonical): CC(C)C1=CCC2(C(CC(C(C2C1)(C)O)O)O)C
• SMILES (Isomeric): CC(C)C1=CCC2(C(CC(C(C2C1)(C)O)O)O)C
• InChI: InChI=1S/C15H26O3/c1-9(2)10-5-6-14(3)11(7-10)15(4,18)13(17)8-12(14)16/h5,9,11-13,16-18H,6-8H2,1-4H3
• InChI Key: FSMBJKQQINYARA-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: 1.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.51%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.74%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.73%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.42%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.81%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.37%	93.56%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.00%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	85.01%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.12%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.97%	95.89%

Plants that contains it

• Pallenis spinosa

Cross-Links

• PubChem: 14733706
• LOTUS: LTS0178447
• wikiData: Q105000768