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4,9-Anhydrotetrodotoxin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID e9c8813e-3be2-48a1-88cc-5154a30b1290
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines > Tetrodotoxins
IUPAC Name (2S,3S,4S,5R,11S,12S)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2?,3-,4?,5+,6?,7+,9+,10-,11+/m1/s1
InChI Key STNXQECXKDMLJK-NLWUVLGBSA-N
Popularity 33 references in papers

Physical and Chemical Properties

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Molecular Formula C11H15N3O7
Molecular Weight 301.25 g/mol
Exact Mass 301.09099983 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP -4.90

Synonyms

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13072-89-4
4,9-Anhydrotetrodotoxin
(2S,3S,4S,5R,11S,12S)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol
6,10-Epoxy-4,8,11a-metheno-11aH-oxocino(4,3-f)(1,3,5)oxadiazepine-6,9,11-triol, 2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-, (4S,5aS,6S,8R,9S,10S,11S,11aR,12R)-
6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol, 2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-, (4S,5aS,6S,8R,9S,10S,11S,11aR,12R)-
Anhydroepitetrodotoxin
Tetrodotoxin, 4,9-anhydro-
Tetrodotoxin, 4,9-dideoxy-4,9-epoxy-, (4beta,9beta)-
4-beta,9-beta-Dideoxy-4,9-epoxytetrodotoxin
(4-beta,9-beta)-4,9-Dideoxy-4,9-epoxytetrodotoxin
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 4,9-Anhydrotetrodotoxin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL226 P30542 Adenosine A1 receptor 95.70% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.45% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.64% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.26% 96.90%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.76% 97.28%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.18% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.39% 94.45%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 86.65% 92.32%
CHEMBL221 P23219 Cyclooxygenase-1 82.41% 90.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.21% 89.67%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.15% 89.34%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 82.14% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 107878
LOTUS LTS0083960
wikiData Q104375947