2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one
| Internal ID | 3ab93c02-c564-4277-9cf1-1ebdb3173255 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)COC |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(CO)C2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(C(=O)C=CC5)C)C)COC |
| InChI | InChI=1S/C29H40O5/c1-17-14-25(34-27(32)21(17)16-33-4)20(15-30)23-11-10-22-19-9-8-18-6-5-7-26(31)29(18,3)24(19)12-13-28(22,23)2/h5,7-8,19-20,22-25,30H,6,9-16H2,1-4H3/t19?,20?,22?,23?,24?,25?,28-,29-/m0/s1 |
| InChI Key | IJXBMSZEDRDWOR-UCQVJLHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O5 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/b0b6ad80-8607-11ee-957e-8dd47972365b.jpg "2D Structure of 2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.53% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.67% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.45% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.18% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.99% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL204 | P00734 | Thrombin | 86.18% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.49% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.40% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.10% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.63% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.00% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.70% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.62% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.45% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.33% | 96.95% |
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.
| Datura innoxia |
| PubChem | 5316310 |
| LOTUS | LTS0092111 |
| wikiData | Q105114194 |