(2R)-2-[(1R)-1-[(1S,3R,8S,9S,10R,13S,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | 83c84d33-b0ea-4d17-b900-3584d0efbd33 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1R)-1-[(1S,3R,8S,9S,10R,13S,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-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=C5C4(C(CC(C5)O)O)C)C)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O)O)C)C)O)C |
| InChI | InChI=1S/C28H42O5/c1-15-12-24(33-25(31)16(15)2)28(5,32)22-9-8-20-19-7-6-17-13-18(29)14-23(30)27(17,4)21(19)10-11-26(20,22)3/h6,18-24,29-30,32H,7-14H2,1-5H3/t18-,19+,20+,21+,22+,23+,24-,26+,27+,28-/m1/s1 |
| InChI Key | YATGOOKAKMOJRD-VSMZHVHMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O5 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1R)-1-[(1S,3R,8S,9S,10R,13S,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/25b3e1a0-85ee-11ee-9f3d-dd53c9a124c8.jpg "2D Structure of (2R)-2-[(1R)-1-[(1S,3R,8S,9S,10R,13S,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.30% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.19% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.35% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.10% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.00% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.19% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.63% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.80% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.52% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.44% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.90% | 97.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.71% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.58% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.24% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.20% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.80% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.94% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.74% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.61% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.34% | 90.08% |
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 |
| Withania somnifera |
| PubChem | 13743207 |
| LOTUS | LTS0147241 |
| wikiData | Q105345572 |