11-Oxogedunin

Details

• Internal ID: cd49f6bb-553d-4225-b60b-8bc6d09950d3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2R,4S,7S,8S,11R,12S,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,10,15-trioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3=O)C)C6=COC=C6)C)C)(C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3=O)C)C6=COC=C6)C)C
• InChI: InChI=1S/C28H32O8/c1-14(29)34-19-11-17-24(2,3)18(31)7-9-25(17,4)20-16(30)12-26(5)21(15-8-10-33-13-15)35-23(32)22-28(26,36-22)27(19,20)6/h7-10,13,17,19-22H,11-12H2,1-6H3/t17-,19+,20+,21-,22+,25-,26-,27+,28+/m0/s1
• InChI Key: SPAMVCDESKNMPV-XBYNXRCNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₈
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.20971797 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 2.80

Synonyms

• CHEMBL518002

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	98.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.99%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.43%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.11%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.25%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.58%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.00%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.80%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.92%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.94%	94.08%
CHEMBL340	P08684	Cytochrome P450 3A4	81.52%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.99%	82.69%
CHEMBL2581	P07339	Cathepsin D	80.67%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.05%	94.62%

Plants that contains it

• Toona sinensis

Cross-Links

• PubChem: 11958342
• LOTUS: LTS0163011
• wikiData: Q105257324