Diatretyne 2

Details

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Internal ID fa9d0461-ffcb-4de3-9a65-74ffda93b5a3
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (E)-7-cyanohept-2-en-4,6-diynoic acid
SMILES (Canonical) C(=CC(=O)O)C#CC#CC#N
SMILES (Isomeric) C(=C/C(=O)O)\C#CC#CC#N
InChI InChI=1S/C8H3NO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,(H,10,11)/b6-4+
InChI Key DMGKNZBGIHCAMP-GQCTYLIASA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C8H3NO2
Molecular Weight 145.11 g/mol
Exact Mass 145.016378338 g/mol
Topological Polar Surface Area (TPSA) 61.10 Ų
XlogP 1.00

Synonyms

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Nudic acid B
Diatretynnitril
Diatretyne II
463-15-0
Diatretin 2
7-Cyano-trans-2-heptene-4,6-diynoic acid
901HZ602ZX
(2E)-7-CYANOHEPT-2-EN-4,6-DIYNOIC ACID
1402-35-3
BRN 1703425
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Diatretyne 2

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
CHEMBL221 P23219 Cyclooxygenase-1 81.25% 90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 6433188
LOTUS LTS0214101
wikiData Q27271268