2-[4,5-Dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 2f7d7a51-8b4b-47f9-b7ed-ce6055517553 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4,5-dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1OC |
| SMILES (Isomeric) | CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1OC |
| InChI | InChI=1S/C40H64O14/c1-18-9-14-39(54-34(18)48-6)20(3)40(47)27(53-39)16-25-23-8-7-21-15-22(10-12-37(21,4)24(23)11-13-38(25,40)5)50-36-33(31(45)29(43)26(17-41)51-36)52-35-32(46)30(44)28(42)19(2)49-35/h7,18-20,22-36,41-47H,8-17H2,1-6H3 |
| InChI Key | ODAJTNRHKCVAHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H64O14 |
| Molecular Weight | 768.90 g/mol |
| Exact Mass | 768.42960671 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 2-[4,5-Dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/40c75300-8747-11ee-8064-45811c6226b6.jpg "2D Structure of 2-[4,5-Dihydroxy-2-(8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 | 98.81% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.64% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.40% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.24% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.37% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.24% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.44% | 94.75% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.51% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.53% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.77% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.91% | 94.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.41% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.84% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.71% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.33% | 86.92% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.13% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.06% | 96.61% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.70% | 94.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.18% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.94% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.56% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.49% | 91.49% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.48% | 94.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.39% | 91.07% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.10% | 97.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.89% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.10% | 93.56% |
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 candidum |
| PubChem | 85184659 |
| LOTUS | LTS0180844 |
| wikiData | Q105189696 |