14-Hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one
| Internal ID | 0a4c0171-dda5-4d07-8a77-f77867a4a8d2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H58O10/c1-30(2)22(45-29-26(42)25(41)24(40)20(16-37)44-29)9-11-36-17-35(36)13-12-32(5)28(34(7)10-8-23(46-34)31(3,4)43)19(39)15-33(32,6)21(35)14-18(38)27(30)36/h19-29,37,39-43H,8-17H2,1-7H3 |
| InChI Key | WLZFXKYSYQRZFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O10 |
| Molecular Weight | 650.80 g/mol |
| Exact Mass | 650.40299804 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 14-Hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/1935a200-85f1-11ee-b1ae-ddea7971be7e.jpg "2D Structure of 14-Hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one")
| 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 | 98.68% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.38% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.63% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.59% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.48% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.13% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.99% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.24% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.64% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.45% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.41% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.48% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.66% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.44% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.37% | 96.61% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.30% | 99.43% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.09% | 83.57% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.28% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.07% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.87% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.23% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.27% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.75% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.40% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.24% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.04% | 94.00% |
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.
| Astragalus trimestris |
| PubChem | 85165241 |
| LOTUS | LTS0123127 |
| wikiData | Q105308373 |