Ajugasalicioside G

Details

• Internal ID: d114c4ad-a77a-4c9d-888b-dee326413d30
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14S,16S,17S)-17-[(1R)-1-[(2S,3S,4S,5S)-5-(acetyloxymethyl)-4-ethyl-3-hydroxy-5-methyloxolan-2-yl]ethyl]-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CCC1C(C(OC1(C)COC(=O)C)C(C)C2(C(CC3C2(CCC4C3=CCC5C4(CCC(C5)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)O)O
• SMILES (Isomeric): CC[C@H]1[C@@H]([C@@H](O[C@]1(C)COC(=O)C)[C@@H](C)[C@]2([C@H](C[C@@H]3[C@@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C)C)O)O)O
• InChI: InChI=1S/C39H62O13/c1-8-25-30(43)34(52-38(25,7)18-49-21(4)41)19(2)39(47)29(42)16-27-24-10-9-22-15-23(11-13-36(22,5)26(24)12-14-37(27,39)6)50-35-33(46)32(45)31(44)28(51-35)17-48-20(3)40/h10,19,22-23,25-35,42-47H,8-9,11-18H2,1-7H3/t19-,22+,23+,25+,26+,27+,28-,29+,30+,31-,32+,33-,34+,35-,36+,37+,38-,39-/m1/s1
• InChI Key: LZDFSWIWYVSBBB-WGRSZSELSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₃
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.41904203 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 1.50

Synonyms

• CHEMBL486217

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.78%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.60%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.15%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.81%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.60%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	90.69%	92.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.56%	94.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.03%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.17%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.09%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.74%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.57%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.47%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.18%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.13%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.31%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.96%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.39%	82.69%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.09%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.95%	96.77%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.86%	92.86%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.70%	94.62%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.55%	96.90%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.17%	91.65%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.16%	97.21%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.79%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.61%	95.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.30%	95.71%
CHEMBL5028	O14672	ADAM10	80.29%	97.50%

Plants that contains it

• Ajuga salicifolia

Cross-Links

• PubChem: 10887132
• LOTUS: LTS0099147
• wikiData: Q105159789