[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
| Internal ID | 73e9567e-a8bc-48fd-8eb7-3e456d4d49da |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H64O17/c1-18-16-54-44(39(52)33(18)50)19(2)32-30(61-44)15-28-26-10-9-24-13-25(48)14-31(43(24,8)27(26)11-12-42(28,32)7)59-40-36(34(51)29(49)17-53-40)60-41-38(58-23(6)47)37(57-22(5)46)35(20(3)55-41)56-21(4)45/h9,19-20,25-41,48-52H,1,10-17H2,2-8H3/t19-,20-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44-/m0/s1 |
| InChI Key | MBDYQOIVJMSYGC-XVAAXGNHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H64O17 |
| Molecular Weight | 865.00 g/mol |
| Exact Mass | 864.41435057 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/279a21a0-87fe-11ee-b8db-391e6b002ec7.jpg "2D Structure of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate")
| 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 | 98.68% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 96.68% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.11% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.81% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.81% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.58% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.30% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.18% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.85% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.39% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.25% | 91.19% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 86.66% | 94.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.50% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.89% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.55% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.41% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.71% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.01% | 96.43% |
| CHEMBL5028 | O14672 | ADAM10 | 83.49% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.99% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.50% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.22% | 97.28% |
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 draco |
| PubChem | 162852844 |
| LOTUS | LTS0173587 |
| wikiData | Q105160690 |