(3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-ol

Details

• Internal ID: 0d975a36-af65-48b1-b0e3-0d1c94a53b5f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3aS,4R,7aR)-5-(2-hydroxy-2-methylpropyl)-3a,6,7a-trimethyl-2,3,4,7-tetrahydro-1H-inden-4-ol
• SMILES (Canonical): CC1=C(C(C2(CCCC2(C1)C)C)O)CC(C)(C)O
• SMILES (Isomeric): CC1=C([C@H]([C@]2(CCC[C@@]2(C1)C)C)O)CC(C)(C)O
• InChI: InChI=1S/C16H28O2/c1-11-9-15(4)7-6-8-16(15,5)13(17)12(11)10-14(2,3)18/h13,17-18H,6-10H2,1-5H3/t13-,15-,16-/m1/s1
• InChI Key: KVOFXYBQWAABCZ-FVQBIDKESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₂
• Molecular Weight: 252.39 g/mol
• Exact Mass: 252.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.40

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.35%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.57%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	88.66%	97.79%
CHEMBL230	P35354	Cyclooxygenase-2	86.71%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.25%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	84.21%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.46%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.96%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	80.14%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25156425
• LOTUS: LTS0087960
• wikiData: Q105146637