[2-[2-[6-(15,19-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] benzoate
| Internal ID | 583a7101-1cb4-4317-8132-d0cef2563668 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [2-[2-[6-(15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] benzoate |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)OC(=O)C2=CC=CC=C2)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)OC(=O)C2=CC=CC=C2)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)C)OC1 |
| InChI | InChI=1S/C57H86O25/c1-23-10-13-57(73-21-23)24(2)38-34(82-57)15-28-26-14-30(61)29-16-33(31(62)17-56(29,4)27(26)11-12-55(28,38)3)74-52-44(69)42(67)47(37(20-60)77-52)79-54-49(81-53-43(68)41(66)39(64)35(18-58)75-53)48(40(65)36(19-59)76-54)80-51-45(70)46(32(63)22-72-51)78-50(71)25-8-6-5-7-9-25/h5-9,23-24,26-49,51-54,58-70H,10-22H2,1-4H3 |
| InChI Key | HZUAYGDTGYYSSM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H86O25 |
| Molecular Weight | 1171.30 g/mol |
| Exact Mass | 1170.54581822 g/mol |
| Topological Polar Surface Area (TPSA) | 382.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [2-[2-[6-(15,19-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/129299b0-8363-11ee-a459-59cf2916165e.jpg "2D Structure of [2-[2-[6-(15,19-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] benzoate")
| 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 | 98.32% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.45% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.20% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.64% | 94.08% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.84% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.50% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.13% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.73% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.72% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.17% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.11% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.83% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.30% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.82% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.59% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.17% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
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 schubertii |
| PubChem | 162893914 |
| LOTUS | LTS0044486 |
| wikiData | Q105035882 |