[(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
| Internal ID | b84730b4-58aa-49c5-9fe8-76d4dd8b8e50 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | [(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O10/c1-16-26(35)27(36)28(37)29(40-16)42-20-9-11-30(3)19(13-20)6-7-22-21(30)10-12-31(4)25(18-5-8-24(34)39-15-18)23(41-17(2)33)14-32(22,31)38/h5,8,13,15-16,20-23,25-29,35-38H,6-7,9-12,14H2,1-4H3/t16-,20-,21-,22+,23+,25-,26-,27+,28+,29-,30+,31+,32-/m0/s1 |
| InChI Key | VMLMEZINUVEFME-LORXWKFFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44O10 |
| Molecular Weight | 588.70 g/mol |
| Exact Mass | 588.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e49f82e0-85d7-11ee-9647-f9b648ada40e.jpg "2D Structure of [(3S,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-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 | 98.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.63% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.04% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.22% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.50% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.41% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.51% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.10% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.25% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.22% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.96% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.59% | 97.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.05% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.85% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.58% | 96.38% |
| CHEMBL5028 | O14672 | ADAM10 | 80.80% | 97.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.67% | 87.67% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.13% | 95.38% |
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.
| Drimia maritima |
| PubChem | 162986325 |
| LOTUS | LTS0199090 |
| wikiData | Q105289056 |