Pacific Ciguatoxin 3
| Internal ID | baf79642-060c-4012-837c-4bbec6426f16 |
| Taxonomy | Phenylpropanoids and polyketides > Ciguatera toxins |
| IUPAC Name | (29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol |
| SMILES (Canonical) | CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CCCO5)C)C)O)C)OC6CC7C(C(CC8C(O7)CC=CCC9C(O8)C=CC2C(O9)C=CC3C(O2)CC2C(O3)C(C3C(O2)CC=CC(O3)C=CC(CO)O)O)O)(OC6C1)C |
| SMILES (Isomeric) | CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CCCO5)C)C)O)C)OC6CC7C(C(CC8C(O7)C/C=C\CC9C(O8)C=CC2C(O9)C=CC3C(O2)CC2C(O3)C(C3C(O2)CC=CC(O3)/C=C\C(CO)O)O)O)(OC6C1)C |
| InChI | InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6-,15-14- |
| InChI Key | RWSYPPRKMNWNII-HXDWTSBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H86O18 |
| Molecular Weight | 1095.30 g/mol |
| Exact Mass | 1094.58141589 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 3.40 |
| P-CTX 3 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.13% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.66% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.57% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.49% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.65% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.29% | 96.61% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.42% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.02% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.37% | 91.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.20% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.75% | 91.24% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.73% | 85.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.31% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.81% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.75% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.97% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.20% | 95.83% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.10% | 89.05% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 86.08% | 81.88% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.01% | 92.50% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 84.93% | 95.27% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 84.05% | 91.96% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 83.83% | 92.38% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.78% | 87.16% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.71% | 91.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.15% | 100.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.94% | 97.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.70% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.91% | 94.45% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 81.49% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.33% | 92.88% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.24% | 92.12% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 81.10% | 96.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.20% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.16% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.15% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 131750902 |
| LOTUS | LTS0127019 |
| wikiData | Q105246734 |