1-O-[alpha-L-(Rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid 29-methyl ester

Details

• Internal ID: 65e08d80-6988-49b0-a0d2-c35f700d8ded
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC(C(C3C2(C4CC=C5C6CC(CCC6(CCC5(C4(CC3)C)C)C)(C)C(=O)OC)C)(C)COC(=O)C)OC(=O)C)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@H]([C@@]([C@H]3[C@]2([C@H]4CC=C5[C@H]6C[C@](CC[C@@]6(CC[C@]5([C@@]4(CC3)C)C)C)(C)C(=O)OC)C)(C)COC(=O)C)OC(=O)C)O)O)O
• InChI: InChI=1S/C41H64O11/c1-22-31(44)32(45)33(46)34(50-22)52-30-19-29(51-24(3)43)38(6,21-49-23(2)42)27-13-14-40(8)28(41(27,30)9)12-11-25-26-20-37(5,35(47)48-10)16-15-36(26,4)17-18-39(25,40)7/h11,22,26-34,44-46H,12-21H2,1-10H3/t22-,26+,27-,28-,29-,30-,31-,32+,33+,34-,36+,37+,38-,39+,40+,41-/m0/s1
• InChI Key: LGADBFMTBLRZEN-CYMJGCRDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₁₁
• Molecular Weight: 732.90 g/mol
• Exact Mass: 732.44486285 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 5.70

Synonyms

• BDBM50295308
• 1-O-[alpha-L-(Rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid 29-methyl ester

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	98.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.64%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.32%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.16%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.31%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.72%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.27%	92.94%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	87.31%	91.65%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.21%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.04%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.40%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.69%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.43%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.86%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	82.86%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.26%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.48%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.79%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.18%	96.90%
CHEMBL5028	O14672	ADAM10	80.02%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.01%	89.00%

Plants that contains it

• Combretum sundaicum

Cross-Links

• PubChem: 45269862
• LOTUS: LTS0200905
• wikiData: Q105111591