Ixocarpanolide
| Internal ID | 0b4d3849-335f-4341-bec9-b5c903a5a4b1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| SMILES (Canonical) | CC1CC(OC(=O)C1C)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O |
| SMILES (Isomeric) | CC1CC(OC(=O)C1C)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O |
| InChI | InChI=1S/C28H40O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,14-18,20-23,31-32H,8-13H2,1-5H3 |
| InChI Key | MLMDWCVFKUVZGH-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H40O6 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 3.80 |
| CHEBI:175701 |
| 6,7-Epoxy-5,20-dihydroxy-1-oxowith-2-enolide |
| 6,7-Epoxy-5,20,22-trihydroxy-1-oxoergost-2-en-26-oic acid D-lactone, 9CI |
| 15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-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 | 99.13% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.21% | 83.82% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.19% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.97% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.18% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.99% | 100.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.69% | 92.51% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.14% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.65% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.52% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.31% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.87% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.55% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.85% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.34% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.31% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.06% | 90.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.60% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.95% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.91% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.84% | 96.77% |
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 |
| Withania somnifera |
| PubChem | 14605184 |
| LOTUS | LTS0104927 |
| wikiData | Q105166832 |