4-(3-Hydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-en-1-ol

Details

• Internal ID: 1c86d830-0a0f-4fa6-870c-18977a4c9fc8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-ol
• SMILES (Canonical): CC1=CC(CC(C1C=CC(C)O)(C)C)O
• SMILES (Isomeric): CC1=CC(CC(C1C=CC(C)O)(C)C)O
• InChI: InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10-12,14-15H,8H2,1-4H3
• InChI Key: YTPJSSUCMUKHHN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.70

Synonyms

• DTXSID60806383
• 4-(3-Hydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-en-1-ol

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	93.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.35%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.66%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.56%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.71%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.93%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	82.70%	90.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.16%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.08%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	80.35%	94.75%

Plants that contains it

• Anethum graveolens
• Cestrum parqui
• Chenopodium album
• Lessingianthus rubricaulis

Cross-Links

• PubChem: 71384106
• LOTUS: LTS0264775
• wikiData: Q82782056