(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
| Internal ID | 91691709-33e6-458b-acb3-3cd1446608bc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC=C5C4(C(=O)CCC5O)C)C)CO |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)CC[C@@H]5O)C)C)CO |
| InChI | InChI=1S/C28H40O5/c1-15-13-24(33-26(32)18(15)14-29)16(2)19-7-8-20-17-5-6-22-23(30)9-10-25(31)28(22,4)21(17)11-12-27(19,20)3/h6,16-17,19-21,23-24,29-30H,5,7-14H2,1-4H3/t16-,17-,19+,20-,21-,23-,24+,27+,28+/m0/s1 |
| InChI Key | GYXZBAQIPOBGIJ-OBQFDWBNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/62b17d50-85df-11ee-8796-6ff565a20c30.jpg "2D Structure of (2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-hydroxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.49% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.38% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.58% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.91% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.76% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.57% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.48% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.66% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.73% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.60% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.56% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.28% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 86.14% | 96.01% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.78% | 90.08% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.36% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.28% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.94% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.17% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.56% | 96.43% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.11% | 93.18% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.98% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.60% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.48% | 93.56% |
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.
| Vassobia breviflora |
| PubChem | 162878562 |
| LOTUS | LTS0223820 |
| wikiData | Q105024230 |