15-[1-(3,4-Dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
| Internal ID | fb6c4ddf-0803-4c29-9ea7-5de432f8c6a8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| SMILES (Canonical) | CC1C(C(=O)OC1C(C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)O)O)O)C |
| SMILES (Isomeric) | CC1C(C(=O)OC1C(C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)O)O)O)C |
| InChI | InChI=1S/C29H44O9/c1-12-13(2)25(34)37-21(12)24(33)28(5,35)22-17(30)10-16-14-9-20-29(38-20)23(32)18(36-6)11-19(31)27(29,4)15(14)7-8-26(16,22)3/h12-18,20-24,30,32-33,35H,7-11H2,1-6H3 |
| InChI Key | XXPLXMJONPLTJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O9 |
| Molecular Weight | 536.70 g/mol |
| Exact Mass | 536.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of 15-[1-(3,4-Dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/ca1efd30-85a5-11ee-b451-1b267221673a.jpg "2D Structure of 15-[1-(3,4-Dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-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 | 99.42% | 85.14% |
| CHEMBL204 | P00734 | Thrombin | 97.86% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.86% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.60% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.40% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.69% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.26% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.03% | 91.03% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.94% | 95.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.51% | 96.38% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.49% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.22% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.95% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.40% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.16% | 91.07% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.74% | 85.31% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.69% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.42% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.05% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.68% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.87% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.96% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.37% | 95.89% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.92% | 91.96% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.78% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.50% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.98% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.91% | 97.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.48% | 89.05% |
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.
| Physalis philadelphica |
| PubChem | 85306826 |
| LOTUS | LTS0151947 |
| wikiData | Q105344141 |