methyl 2-[(1R,6S,7S,10R,11S,12R,14R,15R,16S,18R)-14,18-diacetyloxy-6-(furan-3-yl)-16-hydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-12-yl]acetate

Details

• Internal ID: b078d23b-dc46-495c-b30f-a6e430b47309
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: methyl 2-[(1R,6S,7S,10R,11S,12R,14R,15R,16S,18R)-14,18-diacetyloxy-6-(furan-3-yl)-16-hydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-12-yl]acetate
• SMILES (Canonical): CC(=O)OC1C2C(C34C(CCC5(C3=CC(=O)OC5C6=COC=C6)C)C(C2(O4)O)(C(C1(C)C)CC(=O)OC)C)OC(=O)C
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H]2[C@H](C([C@H]([C@@]3([C@]2(O[C@@]14[C@@H]3CC[C@]5(C4=CC(=O)O[C@@H]5C6=COC=C6)C)O)C)CC(=O)OC)(C)C)OC(=O)C
• InChI: InChI=1S/C31H38O11/c1-15(32)39-25-23-26(40-16(2)33)30-18(29(6,31(23,36)42-30)19(27(25,3)4)12-21(34)37-7)8-10-28(5)20(30)13-22(35)41-24(28)17-9-11-38-14-17/h9,11,13-14,18-19,23-26,36H,8,10,12H2,1-7H3/t18-,19-,23-,24-,25-,26-,28+,29-,30-,31+/m1/s1
• InChI Key: AOUYWWJPLUTFAB-GULRPMOQSA-N
• Popularity: 0 references 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): 148.00 Ų
• XlogP: 2.10

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	97.60%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.50%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.59%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.75%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.03%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	86.73%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.67%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.62%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.40%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.04%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.80%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.69%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.48%	82.69%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.45%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.39%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.42%	94.80%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.54%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.23%	95.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.10%	95.71%
CHEMBL5028	O14672	ADAM10	80.51%	97.50%

Plants that contains it

• Xylocarpus granatum

Cross-Links

• PubChem: 163038137
• LOTUS: LTS0123159
• wikiData: Q104915961