25(S)-schidigera-saponin D3

Details

• Internal ID: ba0918bd-e28c-4fcb-a469-ec9ea44dc309
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1
• SMILES (Isomeric): C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45+/m0/s1
• InChI Key: DKEFDSJGKPNAQN-XDDGKFFLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₈
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.48751551 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 1.70

Synonyms

• CHEMBL452382

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	98.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.89%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.63%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	95.31%	98.10%
CHEMBL233	P35372	Mu opioid receptor	92.59%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.69%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.11%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.74%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.30%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.74%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	89.64%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.67%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.26%	92.86%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.14%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.90%	97.25%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	86.53%	97.86%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.00%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	84.35%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.34%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.24%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.70%	96.95%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.22%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.18%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.11%	91.24%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.78%	97.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.44%	95.89%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.96%	96.67%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.39%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.42%	89.00%

Plants that contains it

• Yucca schidigera

Cross-Links

• PubChem: 21603425
• LOTUS: LTS0260689
• wikiData: Q104198116