Saxitoxin
PubChem CID: 56947150
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SAXITOXIN, 35523-89-8, Saxitoxin hydrate, Gonyaulax catenella poison, Saxidomus giganteus poison, Saxitoxin (8CI), Mytilus californianus poison, (+)-Saxitoxin, CHEBI:34970, SAXITOXIN [MI], Q0638E899B, SAXITOXIN (HYDRATE), Saxitoxin-t, DTXSID3074313, [(3aS,4R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate, [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate, [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate, 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2,6-diamino-4-(((amino-carbonyl)oxy)methyl)-3a,4,8,9-tetrahydro-, (3aS-(3a-alpha,4-alpha,10aR*)), 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2,6-diamino-4-(((aminocarbonyl)oxy)methyl)-3a,4,8,9-tetrahydro-, (3aS,4R,10aS)-, 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2,6-diamino-4-(((aminocarbonyl)oxy)methyl)-3a,4,8,9-tetrahydro-, (3aS-(3aalpha,4alpha,10aR*))-, Mitilotoxin, Saxitonin, Gonyaulax Toxin, Saxitoxin-3H, Toxin, Gonyaulax, Clam poison, ((10,10-dihydroxy-2,6-diimino-decahydropyrrolo(1,2-c)purin-4-yl)methoxy)carboximidic acid, ({10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid, ((3aS,4R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo(1,2-c)purin-4-yl)methyl carbamate, ((3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo(1,2-c)purin-4-yl)methyl carbamate, ((3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-3H-pyrrolo(1,2-c)purin-4-yl)methyl carbamate, 1H,10H-Pyrrolo[1,2-c]purine-10,10-diol, 2,6-diamino-4-[[(aminocarbonyl)oxy]methyl]-3a,4,8,9-tetrahydro-, (3aS,4R,10aS)-, Paralytic shellfish poison, SCHEMBL49687, CHEMBL501134, GTPL2625, DTXCID2039045, SCHEMBL13028580, SCHEMBL22829661, UNII-Q0638E899B, RPQXVSUAYFXFJA-HGRQIUPRSA-N, BDBM190233, US9174999, Table 1, Compound 1, 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2,6-diamino-4-(((aminocarbonyl)oxy)methyl)-3a,4,8,9-tetrahydro-, labeled with tritium, (3aS-(3aalpha,4alpha,10aR*))-, Q412694, (3aS,4R,10aS)2,6Diamino4methyl]3a,4,8,9tetrahydro1H,10Hpyrrolopurine10,10diol, Saxitoxin in acetic acid (determination in mussel), BCR(R) certified Reference Material, [(R,7aS,7bS)-2-amino-7,7-dihydroxy--imino-H,H,H,1H,5H,6H,7H,7bH-pyrrolo[1,2-c]purin--yl]methyl carbamate, 1H,10HPyrrolo(1,2c)purine10,10diol, 2,6diamino4(((aminocarbonyl)oxy)methyl)3a,4,8,9tetrahydro, (3aS(3aalpha,4alpha,10aR*)), 1H,10HPyrrolo(1,2c)purine10,10diol, 2,6diamino4(((aminocarbonyl)oxy)methyl)3a,4,8,9tetrahydro, (3aS,4R,10aS), 632-220-3 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Target Id | NPT3708, NPT3716, NPT3715, NPT3714, NPT3713, NPT2856, NPT3712 |
| Xlogp | -4.6 |
| Is Pains | False |
| Molecular Formula | C10H17N7O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPQXVSUAYFXFJA-HGRQIUPRSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Saxitoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 299.134 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 299.134 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 299.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.17819580000000018 |
| Inchi | InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1 |
| Smiles | C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)N |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianthus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ruta Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients