(3beta,5alpha,6beta,25R)-6-Hydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-O-beta-D-glucopyranosyl-(1-->4)-beta-D-galactopyranoside
| Internal ID | 5b1570b1-260d-485f-8563-54733b948965 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)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]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)O)C)C)OC1 |
| InChI | InChI=1S/C50H82O23/c1-19-5-10-50(65-17-19)20(2)32-28(73-50)13-24-22-12-26(54)25-11-21(6-8-48(25,3)23(22)7-9-49(24,32)4)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)27(55)18-64-44/h19-47,51-63H,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-,46+,47+,48-,49+,50-/m1/s1 |
| InChI Key | WRRAISMCUAHXHF-YGQKZNAKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H82O23 |
| Molecular Weight | 1051.20 g/mol |
| Exact Mass | 1050.52468886 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | -1.70 |
| (3beta,5alpha,6beta,25R)-6-Hydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-O-beta-D-glucopyranosyl-(1-->4)-beta-D-galactopyranoside |
| 145594-56-5 |
![2D Structure of (3beta,5alpha,6beta,25R)-6-Hydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-O-beta-D-glucopyranosyl-(1-->4)-beta-D-galactopyranoside](https://plantaedb.com/storage/docs/compounds/2023/11/e142b540-85cb-11ee-9128-cb0729161888.jpg "2D Structure of (3beta,5alpha,6beta,25R)-6-Hydroxyspirostan-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-O-beta-D-glucopyranosyl-(1-->4)-beta-D-galactopyranoside")
| 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 | 97.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.24% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.32% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.12% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.22% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.17% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.21% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.80% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.72% | 98.10% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.44% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.08% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.23% | 92.86% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.04% | 97.93% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.01% | 97.86% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.39% | 97.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.21% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.77% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.15% | 96.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.60% | 97.29% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.61% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.85% | 95.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.56% | 95.92% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.44% | 86.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.37% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.05% | 89.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.44% | 97.50% |
| CHEMBL204 | P00734 | Thrombin | 82.34% | 96.01% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.05% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.87% | 91.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.24% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.95% | 92.62% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.70% | 92.32% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.57% | 96.67% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 80.30% | 99.17% |
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.
| Allium obliquum |
| PubChem | 101035913 |
| LOTUS | LTS0182459 |
| wikiData | Q105311539 |