[18,19-Dihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
| Internal ID | 5c831e3a-35bd-4754-96bf-578ba27b2b5a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [18,19-dihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)OC(=O)C7=CC=CC=C7)OC8C(C(C(C(O8)CO)O)O)O)C)O)O)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)OC(=O)C7=CC=CC=C7)OC8C(C(C(C(O8)CO)O)O)O)C)O)O)C)C)OC1 |
| InChI | InChI=1S/C40H58O12/c1-20-10-13-40(48-19-20)21(2)31-26(52-40)15-25-23-14-30(42)39(47)17-28(49-35(46)22-8-6-5-7-9-22)27(16-38(39,4)24(23)11-12-37(25,31)3)50-36-34(45)33(44)32(43)29(18-41)51-36/h5-9,20-21,23-34,36,41-45,47H,10-19H2,1-4H3 |
| InChI Key | OXOVSGJNEMPAFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H58O12 |
| Molecular Weight | 730.90 g/mol |
| Exact Mass | 730.39282728 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [18,19-Dihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d80f2680-80fd-11ee-9e55-612786209883.jpg "2D Structure of [18,19-Dihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.44% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.59% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.18% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.74% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.06% | 94.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.80% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 89.67% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.64% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.11% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.42% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.83% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.69% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.51% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.12% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.12% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.57% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.90% | 94.97% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.46% | 97.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.31% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.05% | 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 giganteum |
| Allium karataviense |
| Allium macleanii |
| PubChem | 163092086 |
| LOTUS | LTS0222040 |
| wikiData | Q105202840 |