10-Oxo-5,10-bisdeshydroxy-10,12-secotetrodotoxin
| Internal ID | 0d3e88e4-40d1-4064-acf6-4160ddef05af |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines > Tetrodotoxins |
| IUPAC Name | (1R,5R,6S,8R,9S,12S,13S)-3-amino-5,8,12,13-tetrahydroxy-8-(hydroxymethyl)-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one |
| SMILES (Canonical) | C1C2C(N=C(NC23C(C(C1(CO)O)OC(=O)C3O)O)N)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H](N=C(N[C@@]23[C@@H]([C@@H]([C@@]1(CO)O)OC(=O)[C@H]3O)O)N)O |
| InChI | InChI=1S/C11H17N3O7/c12-9-13-7(18)3-1-10(20,2-15)6-4(16)11(3,14-9)5(17)8(19)21-6/h3-7,15-18,20H,1-2H2,(H3,12,13,14)/t3-,4-,5-,6+,7-,10-,11-/m1/s1 |
| InChI Key | MUWJNPOMZLQMND-YPAKJVKUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H17N3O7 |
| Molecular Weight | 303.27 g/mol |
| Exact Mass | 303.10664989 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | -4.60 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.49% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.12% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.02% | 92.32% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.12% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.98% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.81% | 97.25% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.72% | 80.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.57% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.18% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.18% | 96.90% |
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.
| Neopicrorhiza scrophulariiflora |
| Tadehagi triquetrum |
| PubChem | 100969537 |
| NPASS | NPC136280 |
| LOTUS | LTS0153775 |
| wikiData | Q105172775 |