2-[1-[5,6-dihydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | 55503701-870e-4016-b0f9-3e1dc539f76c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 2-[1-[5,6-dihydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)CO)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)CO)O)C |
| InChI | InChI=1S/C28H40O7/c1-15-12-23(35-24(32)16(15)2)26(4,33)20-8-7-19-17-13-22(31)28(34)10-5-6-21(30)25(28,3)18(17)9-11-27(19,20)14-29/h5-6,17-20,22-23,29,31,33-34H,7-14H2,1-4H3 |
| InChI Key | GXNOESKMNSBHCJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O7 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 2-[1-[5,6-dihydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/438fcfb0-8653-11ee-80ee-b1fdc98f5e81.jpg "2D Structure of 2-[1-[5,6-dihydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.87% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.69% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.20% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.04% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.76% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.07% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.66% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.93% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.72% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.57% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.67% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.83% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.83% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.08% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.97% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.54% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.49% | 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.
| Physalis coztomatl |
| PubChem | 73123619 |
| LOTUS | LTS0205797 |
| wikiData | Q105023227 |