Tetrodotoxin
PubChem CID: 11174599
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| Compound Synonyms | TETRODOTOXIN, Spheroidine, Tarichatoxin, Tetrodotoxine, 4368-28-9, Babylonia japonica toxin 1, Tetrodoxin, Tectin, BJT 1, Maculotoxin, Pft-1 toxin, tetrodotoxina, Tetrodontoxin, UNII-3KUM2721U9, Fugu poison, CCRIS 9328, HSDB 3543, 3KUM2721U9, EINECS 224-458-8, BRN 0049176, CHEMBL507974, TTx citrate, 4-27-00-08206 (Beilstein Handbook Reference), TTX, (4R-(4alpha,4aalpha,5alpha,7alpha,9alpha,10alpha,10abeta,11S*,12S*))-Octahydro-12-(hydroxymethyl)-2-imino-5,9:7,10a-dimethano-10aH-(1,3)dioxocino(6,5-d) pyrimidine-4,7,10,11,12-pentol, 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-(4alpha,4aalpha,5alpha,7alpha,9alpha,10alpha,10abeta,11S*,12S*))-, Octahydro-12-(hydroxymethyl)-2-imino-5,9:7,10a-dimethano-10aH-(1,3)dioxocino(6,5-d)pyrimidine-4,7,10,11,12-pentol, Tetradotoxin, Toxin, Fugu, (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (non-preferred name), 5,9:7,10A-DIMETHANO-10AH-(1,3)DIOXOCINO(6,5-D)PYRIMIDINE-4,7,10,11,12-PENTOL, 2-AMINO-1,4,4A,5,9,10-HEXAHYDRO-12-(HYDROXYMETHYL)-, (4R,4AR,5R,7S,9S,10S,10AR,11S,12S)-, 5,9:7,10a-Dimethano-10aH-(1,3)dioxocino(6,5-d)pyrimidine-4,7,10,11,12-pentol, octahydro-12-(hydroxymethyl)-2-imino-, 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)-, CHEBI:9506, DTXSID10881342, tetrodotoxinum, tettrodotoxin, 9SR, TETRODOTOXIN [MI], TETRODOTOXIN [INN], Tetrodotoxin - citrate free, BJT-1, TETRODOTOXIN [WHO-DD], SCHEMBL6406675, MSK9101, CFMYXEVWODSLAX-QOZOJKKESA-N, DTXCID101022591, (1R,5R,6R,7R,9S,11R,12R,13S,14S)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo(7.3.1.1(7,11).0(1,6))tetradecane-5,9,12,13,14-pentol, BDBM50344821, FT29063, (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1?,(1)(1).0(1),?]tetradec-3-ene-5,9,12,13,14-pentol, (1R,5R,6R,7R,9S,11S,12S,13S,14S)-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, (4R,4aR,5R,7S,9S,10S,10aR,11S,12S)-2-Amino-1,4,4a,5,9,10-hexahydro-12-(hydroxymethyl)-5,9:7,10a-dimethano-10aH-, 10-hydroxymethyl-5-imino-(2S)-12,13-dioxa-4,6-diazatetracyclo[7.3.1.13,11.03,8]tetradecane-1,2,7,10,14-pentaol, 10-hydroxymethyl-5-imino-(2S)-12,13-dioxa-4,6-diazatetracyclo[7.3.1.13,11.03,8]tetradecane-1,2,7,10,14-pentaolCitrate, 224-458-8, 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-(4ALPHA,4AALPHA,5ALPHA,7ALPHA,9ALPHA, 10ALPHA,10ABETA,11S*,12S*))- |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P04775, Q14524, Q15858, Q9Y5Y9, Q9UI33, Q9UQD0, P35499, Q9NY46, Q99250, P35498, n.a., P04774, P08104, P15389, Q9WTU3, Q62968, O88457, Q01118 |
| Iupac Name | (1R,5R,6R,7R,9S,11S,12S,13S,14S)-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 |
| Prediction Hob | 0.0 |
| Target Id | NPT3708, NPT3711, NPT3712, NPT3713, NPT3714, NPT3715, NPT3716, NPT2856 |
| Xlogp | -5.9 |
| Molecular Formula | C11H17N3O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFMYXEVWODSLAX-QOZOJKKESA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -1.306 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.67 |
| Compound Name | Tetrodotoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 319.102 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.102 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 319.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.591826 |
| 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)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1 |
| Smiles | C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bistorta Affinis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tadehagi Triquetrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all