2-[4,5-Dihydroxy-6-[[14-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 0950901d-013b-43df-adb3-259a54ca452e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4,5-dihydroxy-6-[[14-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)O)C)C)OC1(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)OC |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)O)C)C)OC1(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)OC |
| InChI | InChI=1S/C46H74O19/c1-19(18-59-41-37(55)35(53)33(51)28(16-47)62-41)9-12-46(58-6)20(2)31-27(65-46)15-26-24-8-7-22-13-23(14-30(49)45(22,5)25(24)10-11-44(26,31)4)61-43-39(57)36(54)40(29(17-48)63-43)64-42-38(56)34(52)32(50)21(3)60-42/h7,20-21,23-43,47-57H,1,8-18H2,2-6H3 |
| InChI Key | DSWPFRZCMPOAEH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H74O19 |
| Molecular Weight | 931.10 g/mol |
| Exact Mass | 930.48243013 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of 2-[4,5-Dihydroxy-6-[[14-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0da87070-8502-11ee-a500-539b784df7d9.jpg "2D Structure of 2-[4,5-Dihydroxy-6-[[14-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(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 | 98.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.15% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.76% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.72% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.62% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.99% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.66% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.60% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.46% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.61% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.21% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.44% | 94.73% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.96% | 97.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.27% | 89.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.62% | 94.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.50% | 86.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.40% | 92.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.37% | 94.75% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.45% | 98.46% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.34% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.20% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.03% | 91.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.33% | 100.00% |
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.
| Ruscus colchicus |
| PubChem | 163077884 |
| LOTUS | LTS0125117 |
| wikiData | Q104988068 |