2-[1-hydroxy-1-(1,3,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | bfce8cef-13aa-472c-bd82-e64dc0f7a583 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 2-[1-hydroxy-1-(1,3,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(C(CC4C3CC=C5C4(C(CC(C5)O)O)C)O)C)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(C(CC4C3CC=C5C4(C(CC(C5)O)O)C)O)C)O)C |
| InChI | InChI=1S/C28H42O6/c1-14-10-24(34-25(32)15(14)2)28(5,33)21-9-8-19-18-7-6-16-11-17(29)12-22(30)26(16,3)20(18)13-23(31)27(19,21)4/h6,17-24,29-31,33H,7-13H2,1-5H3 |
| InChI Key | GRAQKRWSADHTNS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O6 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of 2-[1-hydroxy-1-(1,3,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/738932d0-8642-11ee-b55a-696f03380d4c.jpg "2D Structure of 2-[1-hydroxy-1-(1,3,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.45% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.59% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.02% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.45% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.35% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.13% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.28% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.80% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.77% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.43% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.83% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.74% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.95% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.21% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.13% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.92% | 97.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.04% | 90.93% |
| CHEMBL5028 | O14672 | ADAM10 | 80.62% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.27% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.00% | 95.89% |
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.
| Eriolarynx australis |
| PubChem | 163088401 |
| LOTUS | LTS0074653 |
| wikiData | Q105015668 |