3-Amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
| Internal ID | 1da54ec2-ecc7-41f0-8c3f-0245080f8585 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines > Tetrodotoxins |
| IUPAC Name | 3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol |
| SMILES (Canonical) | C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O |
| SMILES (Isomeric) | C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O |
| InChI | InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14) |
| InChI Key | CFMYXEVWODSLAX-UHFFFAOYSA-N |
| Popularity | 13,018 references in papers |
| Molecular Formula | C11H17N3O8 |
| Molecular Weight | 319.27 g/mol |
| Exact Mass | 319.10156451 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | -5.90 |
| 4368-28-9 |
| Tetrodotoxin (citrate free) |
| SCHEMBL434580 |
| 5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol, octahydro-12-(hydroxymethyl)-2-imino-,(4R,4aR,5R,7S,9S,10S,10aR,11S,12S)- |
| BCP32576 |
| HB1034 |
| AKOS037514860 |
| Maculotoxin;Spheroidine;Tarichatoxin;TTx |
| LS-13995 |
| Octahydro-12-(hydroxymethyl)-2-imin o-5,9:7,10a-dimethano-10aH-[1,3]dioxocino[6,5-d]py rimidine-4,7,10,11,12-pentol |
![2D Structure of 3-Amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/0acb0670-85e2-11ee-8fa2-413abdd42174.jpg "2D Structure of 3-Amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1845 | P35498 | Sodium channel protein type I alpha subunit |
4.1 nM |
IC50 |
via Super-PRED
|
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit |
14 nM |
IC50 |
via Super-PRED
|
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit |
5.3 nM |
IC50 |
via Super-PRED
|
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit |
7.6 nM |
IC50 |
via Super-PRED
|
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit |
18.6 nM 6 nM |
IC50 IC50 |
via Super-PRED
via Super-PRED |
| CHEMBL3585 | Q01118 | Sodium channel protein type VII alpha subunit |
36 nM |
IC50 |
via Super-PRED
|
| CHEMBL5202 | Q9UQD0 | Sodium channel protein type VIII alpha subunit |
2.3 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.21% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.50% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.67% | 91.11% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.31% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.88% | 90.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.49% | 98.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.24% | 94.00% |
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.
| Selaginella moellendorffii |
| PubChem | 4490623 |
| LOTUS | LTS0069042 |
| wikiData | Q105162485 |