UCSF

ZINC38665613

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 28th, 2010 22 Yes

Popular Name: TTX TTX

Find On: PubMed — Wikipedia — Google

CAS Number: 4368-28-9

Other Names:

(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

(1r,5r,6r,9r,11s,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(non-preferred name)

(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

11005-69-9

11026-09-8

12626-86-7

17289-88-2

2229-61-0

4-27-00-08206 (Beilstein Handbook Reference)

4368-28-9

4368-28-9; C11692; TTX; Tetrodotoxin

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)-

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*))-

9014-39-5

AC1L2G5D

AC1Q6Z79

Babylonia japonica toxin 1

BJT 1

BRN 0049176

C11H17N3O8.H

CCRIS 9328

CHEBI:9506

CHEMBL507974

CID11174599

CID20382

CID5460547

DAP001432

EINECS 224-458-8

Fugu poison

Fugu Toxin

HSDB 3543

LS-62012

Maculotoxin

MolPort-003-959-757

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-5,9:7,10adimethano-10aH-(1,3)dioxocino(6,5-d)pyrimidine-4,7,10,11,12-pentol

Spheroidine

T5651_SIGMA

T8024_SIGMA

Tarichatoxin

Tetradotoxin

Tetrodontoxin

TETRODOTOXIN

Tetrodotoxine

Tetrodoxin

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.33 -13.65 -32.78 10 11 1 189 320.278 1 ↓

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.