(2R)-2-[(1S)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
| Internal ID | acfc56ba-0b59-4f8c-b047-80e259c67f03 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1S)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC=C5C4(C(=O)CC=C5)C)C)O)O)O)CO |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)CC=C5)C)C)O)O)O)CO |
| InChI | InChI=1S/C28H38O7/c1-16-14-22(35-23(31)18(16)15-29)26(4,32)28(34)13-12-27(33)20-9-8-17-6-5-7-21(30)25(17,3)19(20)10-11-24(27,28)2/h5-6,8,19-20,22,29,32-34H,7,9-15H2,1-4H3/t19-,20+,22+,24-,25-,26-,27+,28-/m0/s1 |
| InChI Key | BAIDVXUGHJDBOO-MEZCUPPISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1S)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/406f40b0-84bc-11ee-ae5a-354699dc946c.jpg "2D Structure of (2R)-2-[(1S)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.95% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.92% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.71% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.23% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.11% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.61% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.47% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.97% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.20% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.88% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.74% | 97.79% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.54% | 93.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.22% | 82.69% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.12% | 93.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.91% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.73% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.72% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.33% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.01% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.33% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.07% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.56% | 89.00% |
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.
| Ajuga parviflora |
| Withania coagulans |
| PubChem | 101494955 |
| LOTUS | LTS0136708 |
| wikiData | Q104922189 |