[(1S,2R,4R,5R,6S,8R,11S,12R,14R,15R,16S,19R,20R,21S)-4,19,20,21-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate

Details

• Internal ID: c081f929-b3fc-4cbb-801c-a807d6e3b8b6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2R,4R,5R,6S,8R,11S,12R,14R,15R,16S,19R,20R,21S)-4,19,20,21-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)OC(=O)C)OC(=O)C)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C
• SMILES (Isomeric): CC(C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)C(=O)[C@@H]([C@@]5(C46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C
• InChI: InChI=1S/C38H48O15/c1-16(2)32(45)52-33-34(7)23-13-24(43)36(9)28(37(23,15-47-33)31(51-20(6)42)27(48-17(3)39)30(34)50-19(5)41)26(44)29(49-18(4)40)35(8)22(21-10-11-46-14-21)12-25-38(35,36)53-25/h10-11,14,16,22-25,27-31,33,43H,12-13,15H2,1-9H3/t22-,23-,24+,25+,27-,28-,29-,30+,31-,33-,34+,35+,36+,37-,38?/m0/s1
• InChI Key: SLEYQPAPEGEFEM-JXGDPIAHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈O₁₅
• Molecular Weight: 744.80 g/mol
• Exact Mass: 744.29932082 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 2.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.06%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.86%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	96.89%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.74%	96.77%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.44%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.07%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.21%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.05%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.61%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.45%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.80%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.04%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.99%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.90%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.70%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.89%	93.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.72%	91.49%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.49%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.24%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.98%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.61%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.16%	97.25%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 163188323
• LOTUS: LTS0023262
• wikiData: Q105255256