2-[[14-Hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | f0ba6656-5e0f-40d6-baf4-8ad6a9877600 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H66O14/c1-35(2)24(53-33-29(47)26(44)21(43)16-50-33)8-10-40-17-39(40)12-11-37(5)18(13-20(42)31(37)38(6)9-7-25(54-38)36(3,4)49)19(39)14-22(32(35)40)51-34-30(48)28(46)27(45)23(15-41)52-34/h18-34,41-49H,7-17H2,1-6H3 |
| InChI Key | IWUMQCYNYDYUKR-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-[[14-Hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f0a09ac0-85f9-11ee-b7c3-dd380974ec06.jpg "2D Structure of 2-[[14-Hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.63% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.41% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.71% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.14% | 96.21% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.77% | 96.43% |
| CHEMBL204 | P00734 | Thrombin | 92.81% | 96.01% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.52% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.51% | 96.61% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.49% | 95.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.46% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.35% | 96.77% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.29% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.24% | 94.45% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.30% | 99.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.88% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.55% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.27% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.48% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.46% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.68% | 92.94% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.01% | 97.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.48% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.33% | 97.14% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.94% | 97.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.20% | 89.00% |
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 sieversianus |
| PubChem | 162938772 |
| LOTUS | LTS0197032 |
| wikiData | Q105121885 |