Chinensioside B

Details

• Internal ID: 97f33cf2-0a2a-4229-a090-aa87168d1192
• 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] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-9-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C65H106O31/c1-24(2)27-11-16-65(60(84)96-58-50(82)45(77)40(72)31(91-58)21-85-54-51(83)46(78)52(30(20-67)90-54)94-55-47(79)42(74)37(69)25(3)87-55)18-17-63(7)28(36(27)65)9-10-34-61(5)14-13-35(62(6,23-68)33(61)12-15-64(34,63)8)93-59-53(95-56-48(80)43(75)38(70)26(4)88-56)41(73)32(22-86-59)92-57-49(81)44(76)39(71)29(19-66)89-57/h25-59,66-83H,1,9-23H2,2-8H3/t25-,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55-,56-,57-,58-,59-,61-,62-,63+,64+,65-/m0/s1
• InChI Key: WKNXZHOQPHRDKT-RUGHYGOFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₁₀₆O₃₁
• Molecular Weight: 1383.50 g/mol
• Exact Mass: 1382.6718066 g/mol
• Topological Polar Surface Area (TPSA): 492.00 Ų
• XlogP: -2.80

Synonyms

• Pulsatilloside E
• 366814-43-9
• Pulchinenoside E
• pulsatillosideE;3-O-D-glucopyranosyl(1-->3)-L-rhamnopyranosyl(1-->2)-L-arabinopyranosyllupinicacid-28-O-rhamnopyranosyl(1-->4)glucopyranosyl(1-->6)glucopyranoside
• CHEMBL509384
• DTXSID901316829
• AKOS040760655
• HY-125702
• CS-0093087
• 3beta-(2-O-alpha-L-Rhamnopyranosyl-4-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyloxy)-23-hydroxylupa-20(29)-en-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)-beta-D-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
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.88%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.84%	91.11%
CHEMBL233	P35372	Mu opioid receptor	93.91%	97.93%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.18%	91.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.53%	96.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	91.47%	97.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.09%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.44%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.17%	92.94%
CHEMBL2581	P07339	Cathepsin D	90.13%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.65%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	89.32%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.81%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.77%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.49%	95.50%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	86.67%	91.83%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	86.45%	97.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.23%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.72%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	85.60%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.87%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.80%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.69%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.46%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.44%	100.00%
CHEMBL5028	O14672	ADAM10	84.38%	97.50%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	84.08%	85.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.58%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.53%	89.05%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.04%	100.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.95%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.94%	96.77%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.89%	97.53%
CHEMBL4302	P08183	P-glycoprotein 1	82.72%	92.98%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.54%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.47%	96.90%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.15%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.75%	93.10%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.58%	93.04%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.35%	95.83%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.19%	96.38%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.72%	96.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.60%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.11%	96.43%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.05%	92.32%

Plants that contains it

• Pulsatilla chinensis

Cross-Links

• PubChem: 10909416
• NPASS: NPC135172