Ixocarpalactone A
| Internal ID | eb6ff963-2b11-434f-a22d-e91828d0b8c6 |
| 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-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | CC1C(C(=O)OC1C(C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O)O)C |
| SMILES (Isomeric) | CC1C(C(=O)OC1C(C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O)O)C |
| InChI | InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3 |
| InChI Key | PHBPDHFIJFLEGD-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C28H40O8 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 2.10 |
| 71801-45-1 |
| 15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| 15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one |
| CHEBI:185561 |
| LMST01160011 |
| NSC301722 |
| NSC-301722 |
| 5,6-Epoxy-4,16,20,22-tetrahydroxy-1-oxoergost-2-eno-26,23-lactone |
| 5,6-Epoxy-4,16,20,22,23-pentahydroxy-1-oxoergost-2-en-26-oic acid, g-lactone |
| 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 | 98.91% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.28% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.98% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.55% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.86% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.25% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.05% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.33% | 93.04% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.38% | 91.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.01% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.76% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.73% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.25% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.89% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.37% | 91.07% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.70% | 96.61% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.36% | 94.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.33% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.18% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.72% | 99.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.09% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.77% | 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.
| Physalis philadelphica |
| PubChem | 327287 |
| LOTUS | LTS0186512 |
| wikiData | Q82070016 |