15-[1-(4,5-Dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
| Internal ID | 73e10437-a81a-45e5-8213-64442123e8d0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2C4C(O4)C5(C3(C(=O)C=CC5)C)O)C)C6CC(C(C(=O)O6)(C)O)(C)O |
| SMILES (Isomeric) | CC(C1CCC2C1(CCC3C2C4C(O4)C5(C3(C(=O)C=CC5)C)O)C)C6CC(C(C(=O)O6)(C)O)(C)O |
| InChI | InChI=1S/C28H40O7/c1-14(18-13-25(3,31)27(5,32)23(30)34-18)15-8-9-16-20-17(10-12-24(15,16)2)26(4)19(29)7-6-11-28(26,33)22-21(20)35-22/h6-7,14-18,20-22,31-33H,8-13H2,1-5H3 |
| InChI Key | LCSLLLZIEJBJQH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O7 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 15-[1-(4,5-Dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-5-hydroxy-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/bb75ee80-8620-11ee-aa05-7b81171fd983.jpg "2D Structure of 15-[1-(4,5-Dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-5-hydroxy-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 | 97.26% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.38% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.72% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.53% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.48% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.15% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.91% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.50% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.39% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.61% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.49% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.35% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.08% | 94.75% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.26% | 80.96% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.12% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.46% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.60% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.16% | 90.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.00% | 83.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.11% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.08% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.01% | 86.33% |
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.
| Mandragora officinarum |
| PubChem | 162933195 |
| LOTUS | LTS0174429 |
| wikiData | Q105149968 |