1-(3-Hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol

Details

• Internal ID: 9b7d90b0-cd50-4300-8ae8-9cbadccff775
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-(3-hydroxybutyl)-2,6,6-trimethylcyclohex-2-ene-1,4-diol
• SMILES (Canonical): CC1=CC(CC(C1(CCC(C)O)O)(C)C)O
• SMILES (Isomeric): CC1=CC(CC(C1(CCC(C)O)O)(C)C)O
• InChI: InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10-11,14-16H,5-6,8H2,1-4H3
• InChI Key: JZLWGWGGZALHGM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₃
• Molecular Weight: 228.33 g/mol
• Exact Mass: 228.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.90

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	97.56%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.43%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	91.61%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.29%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.39%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.74%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.22%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.88%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.53%	86.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.12%	90.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.99%	100.00%

Plants that contains it

• Chenopodium album

Cross-Links

• PubChem: 86145259
• LOTUS: LTS0264952
• wikiData: Q105137471