2-(Hydroxymethyl)-6-[5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
| Internal ID | b7eb36eb-8da5-4c03-beab-b11d0f8ac8d0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-(hydroxymethyl)-6-[5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC17CCC(CO7)CO |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC17CCC(CO7)CO |
| InChI | InChI=1S/C33H52O9/c1-17-26-24(42-33(17)11-6-18(14-34)16-39-33)13-23-21-5-4-19-12-20(7-9-31(19,2)22(21)8-10-32(23,26)3)40-30-29(38)28(37)27(36)25(15-35)41-30/h4,17-18,20-30,34-38H,5-16H2,1-3H3 |
| InChI Key | ZWGLNMGFGHSXND-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H52O9 |
| Molecular Weight | 592.80 g/mol |
| Exact Mass | 592.36113323 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/3b0ddd30-85b6-11ee-840d-8157f0051293.jpg "2D Structure of 2-(Hydroxymethyl)-6-[5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol")
| 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 | 98.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.48% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.85% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.66% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.03% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.45% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.34% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.50% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.63% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.47% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.13% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.06% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.94% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.37% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.54% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.88% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.38% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.27% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.58% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.35% | 94.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.00% | 96.61% |
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.
| Lilium regale |
| PubChem | 162858989 |
| LOTUS | LTS0216443 |
| wikiData | Q105384928 |