(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
| Internal ID | 7186dced-74ed-4f14-8e43-9ffb4cb0c99c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)CO |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)CO |
| InChI | InChI=1S/C28H38O7/c1-14-12-20(34-24(31)15(14)13-29)27(4,32)18-8-7-16-21-17(9-11-25(16,18)2)26(3)19(30)6-5-10-28(26,33)23-22(21)35-23/h5-6,16-18,20-23,29,32-33H,7-13H2,1-4H3/t16-,17-,18-,20?,21-,22-,23-,25-,26-,27+,28-/m0/s1 |
| InChI Key | YVVLFLOXWMIBMK-MUCKJNAVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/1c42f720-83e5-11ee-942b-a339ec40f094.jpg "2D Structure of (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-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 | 98.09% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.29% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.42% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.91% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.54% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.67% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.55% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.82% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.69% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.27% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.93% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.56% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.27% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.06% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.29% | 90.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.32% | 96.43% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.86% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.56% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.42% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.34% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.33% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.24% | 95.89% |
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.
| Withania somnifera |
| PubChem | 101710595 |
| LOTUS | LTS0083598 |
| wikiData | Q105366045 |