(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R,17R,18R)-16,17-dihydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 350f393d-8335-4899-a70c-10823585d1f2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R,17R,18R)-16,17-dihydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5O)O)OC6C(C(C(C(O6)C)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)OC |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4([C@@H](C[C@H]([C@@H]5O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CCC(=C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC |
| InChI | InChI=1S/C46H76O19/c1-18(17-59-41-38(56)36(54)34(52)28(16-47)62-41)10-13-46(58-7)19(2)30-27(65-46)14-25-22-8-9-24-33(51)26(48)15-29(45(24,6)23(22)11-12-44(25,30)5)63-43-40(37(55)32(50)21(4)61-43)64-42-39(57)35(53)31(49)20(3)60-42/h19-43,47-57H,1,8-17H2,2-7H3/t19-,20-,21+,22+,23-,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45+,46+/m0/s1 |
| InChI Key | IWCYHCJXUFXGEB-XADZVGEUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H76O19 |
| Molecular Weight | 933.10 g/mol |
| Exact Mass | 932.49808019 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R,17R,18R)-16,17-dihydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/37674450-8763-11ee-a178-0dfca6f6d5c6.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R,17R,18R)-16,17-dihydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-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 | 98.52% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 98.31% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 93.79% | 96.01% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.33% | 98.10% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 92.18% | 97.31% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.50% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.34% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.25% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.26% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.76% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.57% | 86.33% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 88.71% | 92.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.53% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.06% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.97% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.27% | 95.36% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.20% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.39% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.08% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.05% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.95% | 92.94% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.87% | 98.46% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.82% | 98.05% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.57% | 97.36% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.00% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.67% | 92.88% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.53% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.94% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.81% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.59% | 97.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.17% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.07% | 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 concinna |
| PubChem | 162880241 |
| LOTUS | LTS0057608 |
| wikiData | Q105121503 |