2-[2-[[9,14-Dihydroxy-15-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
| Internal ID | aae00512-fa0f-4abf-befa-d2c7a79e5fa9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[2-[[9,14-dihydroxy-15-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H66O14/c1-34(2)24(52-33-28(26(47)22(45)16-51-33)53-32-27(48)25(46)21(44)15-50-32)8-9-40-17-39(40)11-10-36(5)30(38(7)14-20(43)31(54-38)35(3,4)49)19(42)13-37(36,6)23(39)12-18(41)29(34)40/h18-33,41-49H,8-17H2,1-7H3 |
| InChI Key | HVXPUJWFAWYJGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H66O14 |
| Molecular Weight | 770.90 g/mol |
| Exact Mass | 770.44525677 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of 2-[2-[[9,14-Dihydroxy-15-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/078fd200-85b4-11ee-8aa3-a73a331d3304.jpg "2D Structure of 2-[2-[[9,14-Dihydroxy-15-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.34% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.01% | 95.58% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 91.40% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.39% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.21% | 97.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.10% | 95.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.10% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.26% | 91.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.53% | 96.77% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.48% | 92.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.73% | 96.09% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 86.36% | 87.16% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.08% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.87% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.41% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.07% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.81% | 96.43% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.59% | 97.53% |
| CHEMBL204 | P00734 | Thrombin | 84.45% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.36% | 100.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.66% | 83.57% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.13% | 97.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.04% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.89% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.21% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.72% | 97.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.52% | 85.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.58% | 95.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.38% | 94.62% |
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.
| Astragalus pendulus |
| PubChem | 163005772 |
| LOTUS | LTS0219788 |
| wikiData | Q105034485 |