Bupleuroside XI

Details

• Internal ID: aa885706-6937-4af0-8e67-08f5dba60276
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)CO)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)CO)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
• InChI: InChI=1S/C48H80O16/c1-23-31(51)33(53)37(57)41(60-23)64-39-27(21-59-40-36(56)34(54)32(52)26(20-49)61-40)62-42(38(58)35(39)55)63-30-12-13-45(6)28(44(30,4)5)11-14-47(8)29(45)10-9-24-25-19-43(2,3)15-17-48(25,22-50)18-16-46(24,47)7/h9,23,25-42,49-58H,10-22H2,1-8H3/t23-,25?,26+,27+,28?,29?,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,40+,41-,42-,45-,46+,47+,48+/m0/s1
• InChI Key: CJNJNXRLVVGTQW-GUIWJIGYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀O₁₆
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.54463646 g/mol
• Topological Polar Surface Area (TPSA): 258.00 Ų
• XlogP: 2.70

Synonyms

• CHEMBL1159439

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	97.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.88%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.65%	97.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.16%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.51%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.41%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.67%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.36%	95.50%
CHEMBL2581	P07339	Cathepsin D	85.30%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.37%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.13%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	80.95%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.45%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.30%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.15%	96.21%

Plants that contains it

• Avicennia marina
• Bupleurum scorzonerifolium

Cross-Links

• PubChem: 46905101
• LOTUS: LTS0075613
• wikiData: Q105254187