Cussonoside B

Details

• Internal ID: a876576f-fd1f-4c59-8219-fda94c8bf5ea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(20-49)62-39(37(58)34(38)55)60-21-26-31(52)33(54)36(57)41(63-26)65-42(59)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(50)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-58H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,45-,46+,47+,48-/m0/s1
• InChI Key: QDUNASUIHMLOJM-VYEWMGKISA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₇
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.52390102 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: 1.90

Synonyms

• 30688-36-9
• DTXSID201317602
• Oleanolic acid-28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl ester
• Olean-12-en-28-oic acid, 3-hydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-
• RefChem:919297
• DTXCID101747408
• Cirensenoside O
• CHEMBL1171448
• [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SCHEMBL31237330
• BDBM50322753
• Oleanolic acid 28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl 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	98.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.43%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.76%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.56%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.24%	96.77%
CHEMBL2581	P07339	Cathepsin D	87.97%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.80%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	87.32%	95.93%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.10%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.79%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.75%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.48%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.64%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.53%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.80%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.75%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.05%	86.92%

Plants that contains it

• Akebia trifoliata
• Anemonastrum flaccidum
• Clematis chinensis
• Cussonia arborea
• Eriocapitella hupehensis
• Pulsatilla dahurica

Cross-Links

• PubChem: 169187
• NPASS: NPC104071
• ChEMBL: CHEMBL1171448
• LOTUS: LTS0120921
• wikiData: Q104401612