Epioxylubimin

Details

• Internal ID: 9abf78ed-da56-4667-ac47-bf7f4f321186
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 7,8-dihydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
• SMILES (Canonical): CC1C(C(CC(C12CCC(C2)C(=C)C)C=O)O)O
• SMILES (Isomeric): CC1C(C(CC(C12CCC(C2)C(=C)C)C=O)O)O
• InChI: InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3
• InChI Key: YIGYYGXJIDAEOF-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.40

Synonyms

• (+/-)-Oxylubimin
• CHEBI:174339
• DTXSID301112269
• AKOS040752050
• 7,8-dihydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
• 69350-60-3
• Spiro[4.5]decane-6-carboxaldehyde, 8,9-dihydroxy-10-methyl-2-(1-methylethenyl)-, (2R,5S,6R,8R,9R,10S)-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.69%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.39%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	88.49%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.11%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.61%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	85.20%	83.82%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.96%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	84.90%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.89%	96.77%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.35%	89.34%
CHEMBL237	P41145	Kappa opioid receptor	82.88%	98.10%
CHEMBL340	P08684	Cytochrome P450 3A4	82.87%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.66%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.93%	95.50%
CHEMBL1871	P10275	Androgen Receptor	81.73%	96.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.66%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.98%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.02%	85.14%

Plants that contains it

• Datura stramonium

Cross-Links

• PubChem: 14565572
• LOTUS: LTS0126952
• wikiData: Q105348833