1-(2,6-Dimethylhepta-1,5-dienyl)-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione

Details

• Internal ID: dc15d680-d38a-4372-87f7-68f37624ebeb
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione
• SMILES (Canonical): CC(=CCCC(=CC1C2(CC(C(CC2=O)OC)O)CC(=O)O1)C)C
• SMILES (Isomeric): CC(=CCCC(=CC1C2(CC(C(CC2=O)OC)O)CC(=O)O1)C)C
• InChI: InChI=1S/C19H28O5/c1-12(2)6-5-7-13(3)8-17-19(11-18(22)24-17)10-14(20)15(23-4)9-16(19)21/h6,8,14-15,17,20H,5,7,9-11H2,1-4H3
• InChI Key: RNXGMPDMYPADJI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₅
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.19367399 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.20

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	97.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.62%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.45%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	90.98%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.91%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.87%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.65%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.47%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	81.41%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.72%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.37%	99.17%

Plants that contains it

• Miliusa balansae

Cross-Links

• PubChem: 72983351
• LOTUS: LTS0080793
• wikiData: Q105241893