(1S)-4-[(3S)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol

Details

• Internal ID: 66b87a81-39c9-49f9-9fb8-c30dfa39122b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1S)-4-[(3S)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)C#CC(C)O
• SMILES (Isomeric): CC1=C(C(C[C@H](C1)O)(C)C)C#C[C@H](C)O
• InChI: InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3/t10-,11-/m0/s1
• InChI Key: PJYBCOAMCYWPHQ-QWRGUYRKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.58%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.46%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.16%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	83.99%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.13%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	81.86%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.71%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.43%	97.25%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.05%	97.47%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 92467549
• LOTUS: LTS0139366
• wikiData: Q105210222