(8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5S)-2,6-dihydroxy-5-methoxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
| Internal ID | 36840945-44a0-4b24-9a67-c22c5cc83452 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | (8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5S)-2,6-dihydroxy-5-methoxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O8/c1-26(2)16-10-11-20-28(5)14-19(33)24(31(8,38)21(34)13-23(39-9)27(3,4)37)29(28,6)15-22(35)30(20,7)17(16)12-18(32)25(26)36/h10,12,17,19-20,23-24,32-33,37-38H,11,13-15H2,1-9H3/t17-,19-,20+,23+,24+,28+,29-,30+,31+/m1/s1 |
| InChI Key | PRXKQJOTSWBYAZ-CJAZSQSXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H46O8 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5S)-2,6-dihydroxy-5-methoxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/69373d80-8614-11ee-b125-594945974c40.jpg "2D Structure of (8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5S)-2,6-dihydroxy-5-methoxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione")
| 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 | 98.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.19% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.39% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.28% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.99% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.45% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.39% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.24% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.99% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.06% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.75% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.24% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.06% | 86.33% |
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 | 56833855 |
| LOTUS | LTS0031277 |
| wikiData | Q105213975 |