5-[Hydroxy-(4-methylidene-5-oxooxolan-2-yl)methyl]-2-propan-2-ylhex-5-enoic acid

Details

• Internal ID: de8190ac-6b13-4609-ae41-48017ea615f7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 5-[hydroxy-(4-methylidene-5-oxooxolan-2-yl)methyl]-2-propan-2-ylhex-5-enoic acid
• SMILES (Canonical): CC(C)C(CCC(=C)C(C1CC(=C)C(=O)O1)O)C(=O)O
• SMILES (Isomeric): CC(C)C(CCC(=C)C(C1CC(=C)C(=O)O1)O)C(=O)O
• InChI: InChI=1S/C15H22O5/c1-8(2)11(14(17)18)6-5-9(3)13(16)12-7-10(4)15(19)20-12/h8,11-13,16H,3-7H2,1-2H3,(H,17,18)
• InChI Key: QGYPIBCFXGALTF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.50

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
CHEMBL4040	P28482	MAP kinase ERK2	99.98%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.94%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.78%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.70%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.02%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.58%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.95%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.91%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.14%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.06%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.41%	94.45%

Plants that contains it

• Santolina chamaecyparissus

Cross-Links

• PubChem: 162991787
• LOTUS: LTS0110267
• wikiData: Q105220775