1-O-[alpha-L-(Rhamnopyranosyl]-23-acetoxyimberbic acid 29-methyl ester

Details

• Internal ID: 82cb3789-becc-4208-b8ed-bb17b0a66e9e
• 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)-9-(acetyloxymethyl)-10-hydroxy-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)O)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)O)O)O)O
• InChI: InChI=1S/C39H62O10/c1-21-29(42)30(43)31(44)32(48-21)49-28-18-27(41)36(5,20-47-22(2)40)25-12-13-38(7)26(39(25,28)8)11-10-23-24-19-35(4,33(45)46-9)15-14-34(24,3)16-17-37(23,38)6/h10,21,24-32,41-44H,11-20H2,1-9H3/t21-,24+,25-,26-,27-,28-,29-,30+,31+,32-,34+,35+,36-,37+,38+,39-/m0/s1
• InChI Key: WAOMUZQRLPETGE-PBOBTCEMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₀
• Molecular Weight: 690.90 g/mol
• Exact Mass: 690.43429817 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 5.10

Synonyms

• BDBM50295306
• 1-O-[alpha-L-(Rhamnopyranosyl]-23-acetoxyimberbic 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.29%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.19%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.71%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.46%	96.77%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	91.21%	91.65%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.06%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.65%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	89.32%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.19%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.17%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.71%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.83%	97.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.65%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.42%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.37%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.02%	96.90%
CHEMBL5028	O14672	ADAM10	82.85%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.23%	97.28%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.08%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.72%	94.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.59%	92.62%

Plants that contains it

• Combretum sundaicum

Cross-Links

• PubChem: 45270689
• LOTUS: LTS0078184
• wikiData: Q105300357