methyl (2R)-2-acetyloxy-2-[(1S,2R,5R,6R,13R,14R,16R)-14-acetyloxy-6-(furan-3-yl)-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: 97c5e935-9d9f-469d-8ccd-6154ad3de986
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: methyl (2R)-2-acetyloxy-2-[(1S,2R,5R,6R,13R,14R,16R)-14-acetyloxy-6-(furan-3-yl)-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)OC1C2CC3=C4CC(=O)OC(C4(CCC3C(C2=O)(C(C1(C)C)C(C(=O)OC)OC(=O)C)C)C)C5=COC=C5
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H]2CC3=C4CC(=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
• InChI: InChI=1S/C31H38O10/c1-15(32)39-23(28(36)37-7)24-29(3,4)27(40-16(2)33)19-12-18-20(31(24,6)25(19)35)8-10-30(5)21(18)13-22(34)41-26(30)17-9-11-38-14-17/h9,11,14,19-20,23-24,26-27H,8,10,12-13H2,1-7H3/t19-,20+,23+,24+,26-,27+,30+,31-/m0/s1
• InChI Key: KCXNWOIFSVEZCW-WNVGUUIFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₈O₁₀
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.24649740 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 2.80

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	98.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.60%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.83%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	91.18%	90.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.88%	91.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.58%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.51%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.09%	95.89%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	87.74%	92.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.71%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	87.61%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.23%	82.69%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.62%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.56%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.33%	86.33%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.30%	91.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.33%	92.88%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.21%	93.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.27%	94.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.97%	81.11%
CHEMBL5255	O00206	Toll-like receptor 4	80.84%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.33%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.32%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.25%	94.73%

Plants that contains it

• Swietenia macrophylla

Cross-Links

• PubChem: 162945779
• LOTUS: LTS0073670
• wikiData: Q105138998