11alpha-Acetoxy-2alpha-hydroxy-6-deoxydestigloylswietenine acetate

Details

• Internal ID: d9ae2926-0317-4d86-b9d7-e44b5343a747
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: methyl 2-[(1S,2S,3R,5R,6R,10S,13R,14S,16S)-3,14-diacetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate
• SMILES (Canonical): CC(=O)OC1CC2(C(CC(=O)OC2C3=COC=C3)C4=CC5(C(C(C(C(C14)(C5=O)C)CC(=O)OC)(C)C)OC(=O)C)O)C
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@]2([C@@H](CC(=O)O[C@H]2C3=COC=C3)C4=C[C@]5([C@H](C([C@@H]([C@@]([C@@H]14)(C5=O)C)CC(=O)OC)(C)C)OC(=O)C)O)C
• InChI: InChI=1S/C31H38O11/c1-15(32)40-20-13-29(5)19(10-23(35)42-25(29)17-8-9-39-14-17)18-12-31(37)26(36)30(6,24(18)20)21(11-22(34)38-7)28(3,4)27(31)41-16(2)33/h8-9,12,14,19-21,24-25,27,37H,10-11,13H2,1-7H3/t19-,20+,21-,24+,25-,27-,29+,30-,31-/m0/s1
• InChI Key: JKLCUPWPSAVXMO-VAAZOPOBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₈O₁₁
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.24141202 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: 1.80

Synonyms

• methyl 2-((1S,2S,3R,5R,6R,10S,13R,14S,16S)-3,14-diacetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadec-11-en-16-yl)acetate
• methyl 2-[(1S,2S,3R,5R,6R,10S,13R,14S,16S)-3,14-diacetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate
• RefChem:78022
• 11alpha-Acetoxy-2alpha-hydroxy-6-deoxydestigloylswietenine acetate
• CHEMBL2332198
• DTXSID601192711
• 11I+/--Acetoxy-2I+/--hydroxy-6-deoxydestigloylswietenine acetate
• (4R,4aR,6R,6aS,7S,8S,10S,11R,12bS)-4-(Furan-3-yl)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-4a,7,9,9-tetramethyl-2,13-dioxo-1,4,4a,5,6,6a,7,8,9,10,11,12b-dodecahydro-2H-7,11-methanocycloocta[3,4]benzo[1,2-c]pyran-6,10-diyl diacetate

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.52%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.38%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.89%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.90%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.68%	86.33%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.25%	91.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.96%	92.88%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.77%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.69%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.93%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.43%	94.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.79%	85.30%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.10%	99.23%
CHEMBL4208	P20618	Proteasome component C5	81.64%	90.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.26%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.47%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.41%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.21%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.02%	97.09%

Plants that contains it

• Khaya senegalensis

Cross-Links

• PubChem: 44470604
• LOTUS: LTS0053501
• wikiData: Q105130307