(2R)-2-[(1S)-1-[(5R,6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-5-methoxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
| Internal ID | 29de0009-b762-4329-8518-9bb35e350c04 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1S)-1-[(5R,6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-5-methoxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[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(C5(C4(C(=O)C=CC5)C)OC)O)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]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)OC)O)C)CO |
| InChI | InChI=1S/C29H42O6/c1-16-13-23(35-26(33)19(16)15-30)17(2)20-8-9-21-18-14-25(32)29(34-5)11-6-7-24(31)28(29,4)22(18)10-12-27(20,21)3/h6-7,17-18,20-23,25,30,32H,8-15H2,1-5H3/t17-,18-,20+,21-,22-,23+,25+,27+,28-,29-/m0/s1 |
| InChI Key | YJASYLABHPCLOL-NWVPYMHCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O6 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1S)-1-[(5R,6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-5-methoxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/4dbf4680-85dd-11ee-96bc-05c852125bd9.jpg "2D Structure of (2R)-2-[(1S)-1-[(5R,6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-5-methoxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.11% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.14% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.46% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.13% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.18% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.74% | 93.99% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.72% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.51% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.47% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.00% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.94% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.28% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.42% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.93% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.88% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.42% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.40% | 97.50% |
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 | 162895266 |
| LOTUS | LTS0085556 |
| wikiData | Q105349151 |