(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16S,18S)-16-hydroxy-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]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | fbd440ef-ea6c-4e90-a70c-401ba925ac5a |
| 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)-4,5-dihydroxy-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16S,18S)-16-hydroxy-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]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)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](C5)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/C46H76O18/c1-19(18-58-41-38(55)36(53)34(51)29(17-47)61-41)10-13-46(57-7)20(2)31-28(64-46)16-27-25-9-8-23-14-24(48)15-30(45(23,6)26(25)11-12-44(27,31)5)62-43-40(37(54)33(50)22(4)60-43)63-42-39(56)35(52)32(49)21(3)59-42/h20-43,47-56H,1,8-18H2,2-7H3/t20-,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 | BRGUVNCRWVXZHP-GALSMJOTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C46H76O18 |
| Molecular Weight | 917.10 g/mol |
| Exact Mass | 916.50316557 g/mol |
| Topological Polar Surface Area (TPSA) | 276.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16S,18S)-16-hydroxy-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]-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d871f170-83a4-11ee-b7bc-d36569f1dc83.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16S,18S)-16-hydroxy-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]-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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 98.12% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.07% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.72% | 98.10% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.64% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.22% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.81% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.33% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 88.82% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.18% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.89% | 86.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.85% | 98.05% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.57% | 97.36% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.40% | 96.21% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 86.93% | 92.38% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.87% | 97.31% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.45% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.45% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.89% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.92% | 95.36% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.79% | 97.25% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 84.40% | 97.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.29% | 93.18% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.10% | 98.46% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.07% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.87% | 91.24% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 82.45% | 97.34% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.38% | 96.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.14% | 95.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.72% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.56% | 92.94% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.51% | 91.96% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.35% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.20% | 92.88% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.04% | 97.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.02% | 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.
| Dracaena concinna |
| PubChem | 163044741 |
| LOTUS | LTS0185197 |
| wikiData | Q104944793 |