alpha-Ambrinol

Details

• Internal ID: c65860c7-086f-40ed-aa09-a47e3ba72987
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2S,4aS)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol
• SMILES (Canonical): CC1(CCC=C2C1CCC(C2)(C)O)C
• SMILES (Isomeric): C[C@@]1(CC[C@@H]2C(=CCCC2(C)C)C1)O
• InChI: InChI=1S/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h5,11,14H,4,6-9H2,1-3H3/t11-,13+/m1/s1
• InChI Key: GPVOTKFXWGURGP-YPMHNXCESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O
• Molecular Weight: 194.31 g/mol
• Exact Mass: 194.167065321 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.80

Synonyms

• .alpha.-Ambrinol
• SCHEMBL19924541

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	96.26%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.48%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.32%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.03%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.24%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.83%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.84%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.48%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.64%	90.17%

Plants that contains it

• Bellardia trixago

Cross-Links

• PubChem: 24858722
• LOTUS: LTS0081904
• wikiData: Q105015204