Rhizoxin S1
| Internal ID | 1ecccfa5-42fd-4d1f-84d4-bbe8ac794c0e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 2-[(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H47NO9/c1-20(15-26-19-42-24(5)35-26)9-7-10-22(3)33(41)23(4)28-18-29(37)34(6)30(44-34)14-13-21(2)27(36)16-25(17-31(38)39)11-8-12-32(40)43-28/h7-10,12-15,19,21,23,25,27-30,33,36-37,41H,11,16-18H2,1-6H3,(H,38,39)/b9-7+,12-8+,14-13+,20-15+,22-10+/t21-,23+,25-,27-,28+,29+,30-,33+,34-/m1/s1 |
| InChI Key | PXJPQCKYDGVLKQ-RSIKLJMGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H47NO9 |
| Molecular Weight | 613.70 g/mol |
| Exact Mass | 613.32508208 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 4.80 |
| 2-[(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid |
| 2-((1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-((2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl)-1,13-dimethyl-6-oxo-5,17-dioxabicyclo(14.1.0)heptadeca-7,14-dien-10-yl)acetic acid |
| RefChem:179221 |
| CHEBI:226056 |
| 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 | 99.63% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.79% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.57% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.26% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.94% | 95.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.61% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.26% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.22% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.09% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.04% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.06% | 85.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.87% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.45% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.40% | 89.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 85.28% | 95.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.17% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.80% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.65% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.14% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.84% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.29% | 97.09% |
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.
| There are no matching plants. |
| PubChem | 139587882 |
| LOTUS | LTS0133283 |
| wikiData | Q105216213 |