25(S) schidigera-saponin D3
Internal ID | aef1a064-7322-46c4-8455-3f8410c2e98b |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,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-NGVNIMBESA-N |
Popularity | 1 reference in papers |
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 |
CHEMBL447115 |
![2D Structure of 25(S) schidigera-saponin D3 2D Structure of 25(S) schidigera-saponin D3](https://plantaedb.com/storage/docs/compounds/2023/11/25s-schidigera-saponin-d3-3b2a71decb1c7b913cbad82028f3e92d.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Yucca schidigera |
PubChem | 21603423 |
LOTUS | LTS0143275 |
wikiData | Q104983111 |