[2-[[17-(2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyl-4-oxooxan-3-yl] acetate
| Internal ID | 7c54fe93-c380-4556-a878-cd1a6eaf6f2b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyl-4-oxooxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H56O12/c1-18-27(43)28(44)29(49-19(2)39)32(48-18)50-23-16-35(7)24-12-11-20-21(15-22(40)31(45)34(20,5)6)37(24,9)26(42)17-36(35,8)30(23)38(10,47)25(41)13-14-33(3,4)46/h11,13-14,18,21-24,27,29-32,40,43,45-47H,12,15-17H2,1-10H3 |
| InChI Key | MOMNFNMQKGMQCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H56O12 |
| Molecular Weight | 704.80 g/mol |
| Exact Mass | 704.37717722 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [2-[[17-(2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyl-4-oxooxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/879cce00-8364-11ee-82db-07a9d33d1265.jpg "2D Structure of [2-[[17-(2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyl-4-oxooxan-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.31% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.60% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.18% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.68% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.16% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.38% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.15% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.81% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.12% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.93% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.97% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.56% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.00% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.57% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.51% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.21% | 87.67% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.13% | 98.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.11% | 83.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.84% | 96.77% |
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.
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| There are no matching plants. |
| PubChem | 163093959 |
| LOTUS | LTS0090860 |
| wikiData | Q105168996 |