3-Hydroxy-beta-damascenone

Details

• Internal ID: 5db9e7b6-b5c5-40aa-be92-11ab912413e6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (Z)-4-hydroxy-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
• SMILES (Canonical): CC1=C(C(CC=C1)(C)C)C(=CC(=O)C)O
• SMILES (Isomeric): CC1=C(C(CC=C1)(C)C)/C(=C/C(=O)C)/O
• InChI: InChI=1S/C13H18O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h5-6,8,15H,7H2,1-4H3/b11-8-
• InChI Key: GVRVMUKWZFQQTL-FLIBITNWSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.86%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.94%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.95%	85.14%
CHEMBL4208	P20618	Proteasome component C5	87.08%	90.00%
CHEMBL2581	P07339	Cathepsin D	86.98%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.71%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.46%	86.33%

Plants that contains it

• Cedronella canariensis

Cross-Links

• PubChem: 129845667
• LOTUS: LTS0079399
• wikiData: Q105021585