4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol

Details

• Internal ID: 4e2d53db-67f0-4c65-8ae5-7f75da08c7a6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-[(E)-3-hydroxybut-1-enyl]-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(CC(C1)O)(C)C)/C=C/C(C)O
• InChI: InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,10-11,14-15H,7-8H2,1-4H3/b6-5+
• InChI Key: JUFKQNCQDFHWFD-AATRIKPKSA-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: 1.60

Synonyms

• 3-Hydroxy-beta-ionol
• 4-Hydroxy-.beta.-ionol
• SCHEMBL9793207
• 4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol

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	94.05%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.19%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.73%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.06%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	84.49%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.45%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.11%	89.00%

Plants that contains it

• Prunus armeniaca
• Vitis vinifera

Cross-Links

• PubChem: 5352752
• LOTUS: LTS0247025
• wikiData: Q104254110