methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6R,9R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-9,13-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate

Details

• Internal ID: 7962212a-6f39-413f-be65-d3acfbdf3521
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6R,9R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-9,13-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
• SMILES (Canonical): CC(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C(C4=C3CC1(C2=O)O)O)C5=COC=C5)C)C)C(C(=O)OC)OC(=O)C)(C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@@]2(CC3=C4[C@H](C(=O)O[C@H]([C@@]4(CC[C@@H]3[C@@](C2=O)([C@H](C1(C)C)[C@@H](C(=O)OC)OC(=O)C)C)C)C5=COC=C5)O)O
• InChI: InChI=1S/C31H38O12/c1-14(32)41-21(25(36)39-7)22-28(3,4)27(42-15(2)33)31(38)12-17-18(30(22,6)26(31)37)8-10-29(5)19(17)20(34)24(35)43-23(29)16-9-11-40-13-16/h9,11,13,18,20-23,27,34,38H,8,10,12H2,1-7H3/t18-,20+,21-,22-,23-,27-,29+,30+,31-/m0/s1
• InChI Key: CZYHITKQTHQTTO-QFPUXIKKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₈O₁₂
• Molecular Weight: 602.60 g/mol
• Exact Mass: 602.23632664 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: 1.50

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.28%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.42%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.07%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.99%	96.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	91.72%	91.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.50%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.31%	91.24%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	87.81%	92.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.35%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.10%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.04%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.96%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.69%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.37%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.72%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.28%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.18%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.99%	82.69%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.33%	92.88%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.06%	93.03%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.00%	81.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.79%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	80.72%	90.17%
CHEMBL5028	O14672	ADAM10	80.64%	97.50%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.53%	91.65%
CHEMBL1859	O95180	Voltage-gated T-type calcium channel alpha-1H subunit	80.17%	98.57%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.16%	97.14%

Plants that contains it

• Khaya senegalensis

Cross-Links

• PubChem: 46210462
• LOTUS: LTS0213959
• wikiData: Q104973263