Molecule ID: 6324668

IUPAC Name: (1R,5R,6R,7R,9S,11S,12R,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

Description: The molecule is a quinazoline alkaloid that is a marine toxin isolated from fish such as puffer fish. It has been shown to exhibit potential neutotoxicity due to its ability to block voltage-gated sodium channels. It has a role as a voltage-gated sodium channel blocker, a neurotoxin, a marine metabolite, an animal metabolite and a bacterial metabolite. It is a quinazoline alkaloid, an azatetracycloalkane and an oxatetracycloalkane.

SMILES: N=C1N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO

SELFIES: [N][=C][N][C@H1][Branch1][C][O][C@H1][C@H1][O][C@][Branch1][C][O][O][C@@H1][Branch1][P][C@H1][Branch1][C][O][C@@][Ring1][#Branch2][Branch1][Ring2][N][Ring1][#C][C@@H1][Ring1][=Branch2][O][C@][Ring1][=N][Branch1][C][O][C][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)/t2-,3+,4-,5+,6-,7+,9+,10-,11+/m1/s1

Molecular Properties:
- Polar Surface Area: 190.0 Ų
- LogP: -5.9