2-(Hydroxymethyl)-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxane-3,4,5-triol
| Internal ID | 75040931-7d13-46d7-b63d-7d0ef1562efd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-(hydroxymethyl)-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(35)12-25(32(18,4)21(20)8-9-31(22,26)3)41-30-29(38)28(37)27(36)24(14-34)40-30/h5,16-17,19-30,34-38H,6-15H2,1-4H3 |
| InChI Key | MMUWKNHRQKVPSS-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 | 3.10 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/353f6360-8735-11ee-9756-c91ad1f0580a.jpg "2D Structure of 2-(Hydroxymethyl)-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-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 | 98.25% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.39% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.48% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.48% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.81% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.74% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.70% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.48% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.93% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.81% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.41% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.11% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.83% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.76% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.05% | 94.73% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.83% | 97.53% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.56% | 98.10% |
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 nutans |
| PubChem | 73814715 |
| LOTUS | LTS0162618 |
| wikiData | Q105168097 |