2-[4-Hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 8cd4c4de-9251-4aa4-bcf1-9934d99e13b0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)8-7-13-52(65)22(2)33-30(74-52)17-29-27-10-9-25-16-26(11-14-50(25,5)28(27)12-15-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h9,21-24,26-49,53-65H,7-8,10-20H2,1-6H3 |
| InChI Key | UNEJCXQJKUGZMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H86O22 |
| Molecular Weight | 1063.20 g/mol |
| Exact Mass | 1062.56107437 g/mol |
| Topological Polar Surface Area (TPSA) | 346.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of 2-[4-Hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/50bbdbb0-8674-11ee-b92b-a728720f9f7f.jpg "2D Structure of 2-[4-Hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.85% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.93% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.63% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.02% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.98% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.90% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.74% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.84% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.67% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.48% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.81% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.45% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.22% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.53% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.75% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.77% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.95% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.85% | 96.61% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.69% | 98.35% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.57% | 98.46% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.43% | 98.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.05% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.13% | 96.90% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.68% | 92.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.46% | 93.18% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.09% | 98.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.76% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.57% | 91.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.06% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.80% | 94.00% |
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.
| Dioscorea panthaica |
| PubChem | 162872340 |
| LOTUS | LTS0077709 |
| wikiData | Q105275933 |