Methyl Ester Pandaroside C

Details

• Internal ID: cff61b47-46e6-46d2-8870-a77fccdc5e8b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• SMILES (Canonical): CC(C)CC(=O)CC(C)C1=C(C(=O)C2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)OC)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O
• SMILES (Isomeric): C[C@H](CC(=O)CC(C)C)C1=C(C(=O)[C@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)OC)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O
• InChI: InChI=1S/C40H62O15/c1-17(2)13-20(42)14-18(3)25-28(44)29(45)26-22-8-7-19-15-21(9-11-39(19,4)23(22)10-12-40(25,26)5)52-38-35(32(48)31(47)34(54-38)36(50)51-6)55-37-33(49)30(46)27(43)24(16-41)53-37/h17-19,21-24,26-27,30-35,37-38,41,43-44,46-49H,7-16H2,1-6H3/t18-,19+,21+,22-,23+,24-,26+,27-,30+,31+,32+,33-,34+,35-,37+,38-,39+,40-/m1/s1
• InChI Key: NPMOSNGWXNKPMG-ADKPZULSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂O₁₅
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.40887127 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 2.60

Synonyms

• CHEMBL1214517

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	99.26%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.72%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.36%	96.38%
CHEMBL237	P41145	Kappa opioid receptor	92.93%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.13%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.04%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.53%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	89.14%	94.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.14%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.62%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.58%	96.47%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.38%	98.05%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.82%	95.71%
CHEMBL299	P17252	Protein kinase C alpha	85.79%	98.03%
CHEMBL5255	O00206	Toll-like receptor 4	85.73%	92.50%
CHEMBL1871	P10275	Androgen Receptor	85.01%	96.43%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.12%	96.90%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.77%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.67%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.46%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.41%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.25%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.24%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.93%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.54%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.49%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.16%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	82.08%	91.19%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.96%	82.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.93%	95.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.68%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.21%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44191619
• LOTUS: LTS0225389
• wikiData: Q105107120