Bupleuroside VII

Details

• Internal ID: 664de715-aef7-4e94-b996-21095ec01d6a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (4aS,5S,6aS,6bR,10S,12aS)-10-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
• InChI: InChI=1S/C48H78O18/c1-21-30(53)32(55)36(59)41(62-21)66-38-26(19-61-40-35(58)33(56)31(54)25(18-49)63-40)64-42(37(60)34(38)57)65-29-10-11-45(6)27(44(29,4)5)9-12-46(7)39(45)24(51)15-22-23-16-43(2,3)13-14-48(23,20-50)28(52)17-47(22,46)8/h15,21,23,25-42,49-50,52-60H,9-14,16-20H2,1-8H3/t21-,23?,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: RJNRPQJOFWBQJN-PWMVBUCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₈
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.51881563 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: 1.10

Synonyms

• CHEMBL1159451

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	97.91%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.26%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.94%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.17%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.03%	96.61%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	91.86%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.16%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.88%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.80%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.79%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.76%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.13%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.37%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.02%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.03%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.70%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.44%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.40%	86.92%

Plants that contains it

• Bupleurum scorzonerifolium

Cross-Links

• PubChem: 46905109
• LOTUS: LTS0196430
• wikiData: Q105237626