Schidigerasaponin B1
Internal ID | b1d1a993-8b72-47a1-8116-ea87756f1ca1 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
SMILES (Canonical) | CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC19CCC(=C)CO9 |
SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O[C@]19CCC(=C)CO9 |
InChI | InChI=1S/C44H68O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h19-28,30-41,45-47,49-54H,1,5-17H2,2-4H3/t19-,20+,21-,22+,23-,24-,25+,26-,27+,28+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,42-,43+,44+/m0/s1 |
InChI Key | CIJLYOWWFYEYAN-GJQMHBBFSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C44H68O18 |
Molecular Weight | 885.00 g/mol |
Exact Mass | 884.44056532 g/mol |
Topological Polar Surface Area (TPSA) | 273.00 Ų |
XlogP | -0.50 |
schidigera-saponin B1 |
Schidigera saponin B1 |
CHEMBL500600 |
CHEBI:187813 |
DTXSID401314828 |
266997-32-4 |
(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
![2D Structure of Schidigerasaponin B1 2D Structure of Schidigerasaponin B1](https://plantaedb.com/storage/docs/compounds/2023/11/schidigerasaponin-b1.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.73% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.24% | 94.75% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.51% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.06% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.10% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.10% | 85.14% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.65% | 91.24% |
CHEMBL237 | P41145 | Kappa opioid receptor | 90.41% | 98.10% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.75% | 92.94% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.34% | 86.33% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.24% | 96.21% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.20% | 92.50% |
CHEMBL233 | P35372 | Mu opioid receptor | 82.73% | 97.93% |
CHEMBL2581 | P07339 | Cathepsin D | 82.50% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.45% | 94.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.17% | 97.50% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.38% | 93.18% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.05% | 95.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.93% | 95.56% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.61% | 96.77% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.43% | 93.04% |
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 | 10629514 |
LOTUS | LTS0199952 |
wikiData | Q104959864 |