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

Details

• Internal ID: 475bd3c3-1431-4695-8276-a0f7186aff35
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19R,20R,21S)-4,21-diacetyloxy-6-(furan-3-yl)-12,19,20-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)O)O)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C
• SMILES (Isomeric): CC[C@@H](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)O)O)C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C
• InChI: InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)26(41)24(40)27(31)45-16(3)36)23(39)28(46-17(4)37)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3/t15-,19+,20+,21-,22-,24-,25+,26+,27-,28+,30-,31-,32-,33-,34+,35-/m1/s1
• InChI Key: QNXRBOOJZMYITN-IHNNUTLMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₃
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.29384152 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 1.70

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	98.70%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.25%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.38%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.27%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.42%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.33%	96.77%
CHEMBL3922	P50579	Methionine aminopeptidase 2	90.42%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.98%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.31%	98.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.62%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.87%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.15%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.37%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.23%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.76%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	84.36%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	84.19%	94.73%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.82%	91.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.44%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.05%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.48%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.90%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.54%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.52%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.27%	96.00%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 163189181
• LOTUS: LTS0035577
• wikiData: Q105224718