[6-[2-[3',16-Dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
| Internal ID | 7080d541-be74-4703-b60c-2a7c2fc2bf49 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H78O23/c1-18-15-66-51(44(63)40(18)71-46-38(61)35(58)33(56)20(3)67-46)19(2)32-30(74-51)14-27-25-9-8-23-12-24(53)13-31(50(23,7)26(25)10-11-49(27,32)6)70-48-43(73-47-39(62)36(59)41(21(4)68-47)69-22(5)52)42(29(55)17-65-48)72-45-37(60)34(57)28(54)16-64-45/h8,19-21,24-48,53-63H,1,9-17H2,2-7H3 |
| InChI Key | PPBMRFNEMIFFFJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C51H78O23 |
| Molecular Weight | 1059.10 g/mol |
| Exact Mass | 1058.49338873 g/mol |
| Topological Polar Surface Area (TPSA) | 341.00 Ų |
| XlogP | -2.70 |
| There are no found synonyms. |
![2D Structure of [6-[2-[3',16-Dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ce2d2c60-85dd-11ee-80d7-6fa337b6cc8a.jpg "2D Structure of [6-[2-[3',16-Dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-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 | 98.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.54% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.17% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.13% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.73% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.63% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.83% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.86% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.96% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.77% | 92.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.93% | 85.31% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.45% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.38% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 83.88% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.83% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.78% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.41% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.18% | 94.73% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.53% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.19% | 95.56% |
| CHEMBL204 | P00734 | Thrombin | 81.09% | 96.01% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.56% | 92.62% |
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.
| There are no matching plants. |
| PubChem | 162912753 |
| LOTUS | LTS0195049 |
| wikiData | Q105212801 |