5,15,18-Trihydroxy-15-[1-(3-hydroxy-4,5-dimethyl-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 | c6e50b04-c20f-487f-a36f-80395cf6d729 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 5,15,18-trihydroxy-15-[1-(3-hydroxy-4,5-dimethyl-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(C1O)C(C)C2(CCC3(C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1O)C(C)C2(CCC3(C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)O)C |
| InChI | InChI=1S/C28H38O8/c1-13-14(2)23(31)36-20(19(13)30)15(3)26(32)11-12-27(33)18-16(8-10-24(26,27)4)25(5)17(29)7-6-9-28(25,34)22-21(18)35-22/h6-7,15-16,18-22,30,32-34H,8-12H2,1-5H3 |
| InChI Key | GIGKYZWBLHTEDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O8 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of 5,15,18-Trihydroxy-15-[1-(3-hydroxy-4,5-dimethyl-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/2023/11/6b3bcda0-856c-11ee-82e9-81155ff45f88.jpg "2D Structure of 5,15,18-Trihydroxy-15-[1-(3-hydroxy-4,5-dimethyl-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.37% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.43% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.63% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.93% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.96% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.28% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.16% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.09% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.05% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.15% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.49% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.16% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.01% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.37% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.44% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.09% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.89% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.88% | 90.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.87% | 92.62% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.28% | 86.00% |
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.
| Withania somnifera |
| PubChem | 163020161 |
| LOTUS | LTS0239649 |
| wikiData | Q104667846 |