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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK324186

Synonym: None

IUPAC Name: (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

Structure

SMILES: COC(=O)/C=C/C(O)=N[C@@H](CC1=CC=C(O)C(Cl)=C1)C(=O)O

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InChI: InChI=1S/C14H14ClNO6/c1-22-13(19)5-4-12(18)16-10(14(20)21)7-8-2-3-11(17)9(15)6-8/h2-6,10,17H,7H2,1H3,(H,16,18)(H,20,21)/b5-4+/t10-/m0/s1

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InChIKey: KCOKHEIACSQLBQ-YEZKRMTDSA-N

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Reference

PubChem CID: 11738933

NPASS: NPC486647

Source

Species Genus Family Order Class Phylum Kingdom Domain
Xylaria sp. Xylaria Xylariaceae Xylariales Sordariomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 327.72

TPSA？: 116.42

MolLogP？: 1.727

Number of H-Donors: 3

Number of H-Acceptors: 5

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Artemia salina Artemia salina Activity nan None 10.1021/np050025h
Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) Carbonic anhydrase Ki 1060.0 nM 10.1021/jm1013242
Cryptococcus neoformans var. grubii Carbonic anhydrase 2 Ki 1110.0 nM 10.1021/jm1013242
Homo sapiens Carbonic anhydrase I Ki 231000.0 nM 10.1021/jm1013242
Homo sapiens Carbonic anhydrase I Kinact 231.0 uM 10.1016/j.bmc.2009.11.021
Homo sapiens Carbonic anhydrase II Ki 8000.0 nM 10.1021/jm1013242
Homo sapiens Carbonic anhydrase II Kinact 8.0 uM 10.1016/j.bmc.2009.11.021
Homo sapiens Carbonic anhydrase VA Kinact 108.0 nM 10.1016/j.bmc.2009.11.021
Homo sapiens Carbonic anhydrase VB Kinact 102.0 nM 10.1016/j.bmc.2009.11.021
Mycobacterium tuberculosis PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki 10900.0 nM 10.1021/jm1013242
Mycobacterium tuberculosis Uncharacterized protein Rv1284/MT1322 Ki 710.0 nM 10.1021/jm1013242
None Unchecked Ratio Ki 0.7 None 10.1021/jm1013242
None Unchecked Ratio Ki 7.2 None 10.1021/jm1013242
None Unchecked Ratio Ki 7.5 None 10.1021/jm1013242
None Unchecked Ratio Ki 11.3 None 10.1021/jm1013242
None Unchecked Ratio Ki 21.2 None 10.1021/jm1013242
None Unchecked Ratio Ki 208.1 None 10.1021/jm1013242
None Unchecked Ratio Ki 224.3 None 10.1021/jm1013242
None Unchecked Ratio Ki 325.4 None 10.1021/jm1013242
None Unchecked Selectivity ratio 120.0 None 10.1016/j.bmc.2009.11.021

Metabolism Information