2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 1df6aaa7-997a-4575-8e33-372840e83765 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H62O13/c1-18-8-13-39(47-17-18)19(2)27-25(52-39)15-38(46)24-7-6-21-14-22(9-11-36(21,4)23(24)10-12-37(27,38)5)49-35-32(45)30(43)33(26(16-40)50-35)51-34-31(44)29(42)28(41)20(3)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3 |
| InChI Key | NCGDJMBQCQJYPE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H62O13 |
| Molecular Weight | 738.90 g/mol |
| Exact Mass | 738.41904203 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of 2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/aef48a70-860f-11ee-aed5-6132e5b3db0f.jpg "2D Structure of 2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-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 | 98.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.57% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.26% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.05% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.01% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.85% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.98% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.73% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.50% | 95.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.03% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.98% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.03% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.68% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.02% | 91.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.36% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.07% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.73% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.45% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.11% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.07% | 92.62% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.84% | 97.53% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.07% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.03% | 96.90% |
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.
| Dracaena cochinchinensis |
| PubChem | 162994692 |
| LOTUS | LTS0128965 |
| wikiData | Q105177176 |