(1R,2R,10R,11S,14R,15R,16R)-16-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15-hydroxy-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one
| Internal ID | 594e00cd-730e-4b57-b53e-b3fc606c4bb2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1R,2R,10R,11S,14R,15R,16R)-16-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15-hydroxy-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C2(C3(CCC4(C3(CCC5C4CC=C6C5(C(=O)C=CC6)C)C)O2)O)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@]2([C@]3(CC[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)C=CC6)C)C)O2)O)C)C |
| InChI | InChI=1S/C28H36O5/c1-16-15-22(32-23(30)17(16)2)26(5)28(31)14-13-27(33-26)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6,8-9,19-20,22,31H,7,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26+,27+,28+/m0/s1 |
| InChI Key | SQIMTAKSNDBHOX-NNUOTDHBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H36O5 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (1R,2R,10R,11S,14R,15R,16R)-16-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15-hydroxy-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/4e7e9270-83d4-11ee-bb04-8f0248b88174.jpg "2D Structure of (1R,2R,10R,11S,14R,15R,16R)-16-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15-hydroxy-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.57% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.14% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.09% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.90% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.41% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.30% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.88% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.74% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.52% | 86.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.22% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.88% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.41% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.97% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.39% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.82% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.16% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.98% | 91.07% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.52% | 94.80% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.43% | 82.38% |
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.
| Withania coagulans |
| PubChem | 101936451 |
| LOTUS | LTS0180365 |
| wikiData | Q105257955 |