decarbamoylsaxitoxin
AlkaPlorer ID: AK093550
Synonym: '58911-04-9', 'Decarbamylsaxitoxin', 'Dcstx-saxitoxin', '4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo1,2-cpurine-10,10-diol'
IUPAC Name: (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
Structure
SMILES: N=C1N[C@H]2[C@H](CO)NC(=N)N3CCC(O)(O)[C@]23N1
InChI: InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)/t4-,5-,9-/m0/s1
InChIKey: VRRIYZJUSNMZMP-PJPYAQQDSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Apis cerana | Apis | Apidae | Hymenoptera | Insecta | Arthropoda | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 256.266
TPSA？: 147.72
MolLogP？: -3.5356599999999974
Number of H-Donors: 8
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Sodium channel protein type IV alpha subunit | IC50 | 32.0 | nM | 10.1021/acsmedchemlett.2c00378 |
| Homo sapiens | Sodium channel protein type IX alpha subunit | IC50 | 150.0 | nM | 10.1021/acsmedchemlett.2c00378 |
| None | Unchecked | Ratio IC50 | 0.21 | None | 10.1021/acsmedchemlett.2c00378 |