<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4116</id>
  <title>T3D4062</title>
  <common-name>Tentoxin</common-name>
  <description>Tentoxin is a natural cyclic tetrapeptide produced by phytopathogenic fungus Alternaria alternata. It selectively induces chlorosis in several germinating seedling plants. Therefore, tentoxin may be used as a potential natural herbicide.</description>
  <cas>28540-82-1</cas>
  <pubchem-id>5281143</pubchem-id>
  <chemical-formula>C22H30N4O4</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>172-175°C</melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>This is a natural compound that is used as a pesticide.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:00:27Z</created-at>
  <updated-at type="dateTime">2026-05-20T20:17:01Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Tentoxin</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C08441</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>[H]\C(C1=CC=CC=C1)=C1\N(C)C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(C)N(C)C(=O)CN=C1O</moldb-smiles>
  <moldb-formula>C22H30N4O4</moldb-formula>
  <moldb-inchi>InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1</moldb-inchi>
  <moldb-inchikey>SIIRBDOFKDACOK-LFXZBHHUSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">414.498</moldb-average-mass>
  <moldb-mono-mass type="decimal">414.226705468</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>4444584</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003022</chemdb-id>
  <dsstox-id>DTXSID70893264</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00010350</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>105.80000000000001</moldb-polar-surface-area>
  <moldb-refractivity>115.39359999999998</moldb-refractivity>
  <moldb-polarizability>43.74693717565856</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>6</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>6.316958833031537</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>4.589908468397472</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>2.01</moldb-alogps-logp>
  <moldb-alogps-logs>-3.98</moldb-alogps-logs>
  <moldb-alogps-solubility>4.31e-02 g/l</moldb-alogps-solubility>
</compound>
