[6-Hydroxy-14-[4-hydroxy-5-sulfooxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] hydrogen sulfate
| Internal ID | e1f0131c-17e8-48b2-a97d-d92e09ba236f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [6-hydroxy-14-[4-hydroxy-5-sulfooxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] hydrogen sulfate |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OS(=O)(=O)O)OC6C(C(C(CO6)OS(=O)(=O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OS(=O)(=O)O)OC6C(C(C(CO6)OS(=O)(=O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
| InChI | InChI=1S/C44H72O24S2/c1-18(16-60-39-36(51)35(50)32(47)27(15-45)63-39)8-11-44(53)19(2)30-26(66-44)14-25-23-7-6-21-12-22(67-69(54,55)56)13-29(43(21,5)24(23)9-10-42(25,30)4)64-41-38(33(48)28(17-61-41)68-70(57,58)59)65-40-37(52)34(49)31(46)20(3)62-40/h6,18-20,22-41,45-53H,7-17H2,1-5H3,(H,54,55,56)(H,57,58,59) |
| InChI Key | DJRRSPXHTPHMBM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H72O24S2 |
| Molecular Weight | 1049.20 g/mol |
| Exact Mass | 1048.38549551 g/mol |
| Topological Polar Surface Area (TPSA) | 391.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of [6-Hydroxy-14-[4-hydroxy-5-sulfooxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/f7119480-854e-11ee-ae7e-49da5bf615f3.jpg "2D Structure of [6-Hydroxy-14-[4-hydroxy-5-sulfooxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] hydrogen sulfate")
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.84% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.55% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.22% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.98% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.92% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.97% | 93.56% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 90.74% | 98.46% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.22% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.11% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.85% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.76% | 96.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.06% | 96.31% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.39% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.38% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.10% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.98% | 96.90% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.13% | 89.67% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.09% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.76% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.23% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.80% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.64% | 92.88% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.24% | 92.94% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.64% | 85.31% |
| CHEMBL5028 | O14672 | ADAM10 | 82.03% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.37% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.55% | 92.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.27% | 91.19% |
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.
| Ruscus colchicus |
| PubChem | 163057994 |
| LOTUS | LTS0072477 |
| wikiData | Q104982676 |