<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4085</id>
  <title>T3D4031</title>
  <common-name>Phomopsin A</common-name>
  <description>Phomopsin A is an exogenous solid with the chemical formula C36H45ClN6O12. Phomopsin A belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 789.23 g/mol, Phomopsin A is a heavy molecule. This compound is found in or released from one recorded source: Electrical &amp; Electronic Equipment (Thin Magnetic Films).</description>
  <cas>64925-80-0</cas>
  <pubchem-id>6438581</pubchem-id>
  <chemical-formula>C36H45ClN6O12</chemical-formula>
  <weight>789.2</weight>
  <appearance>White powder.</appearance>
  <melting-point></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>Phomopsin A, a peptide mycotoxin originally derived from Phomopsis leptostromiformis, has been shown to be a potent microtubule inhibitor.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T04:49:32Z</created-at>
  <updated-at type="dateTime">2026-08-22T11:55:21Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C19955</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(C(O)=O)=C(/N=C(O)C(\N=C(O)[C@]1([H])C=CCN1C(=O)[C@@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(NC)[C@@]([H])(O)C2=CC(Cl)=C(O)C(O[C@]1(C)CC)=C2)C(C)=C)=C(\C)CC)C(O)=O</moldb-smiles>
  <moldb-formula>C36H45ClN6O12</moldb-formula>
  <moldb-inchi>InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1</moldb-inchi>
  <moldb-inchikey>FAFRRYBYQKPKSY-AJSRVUJESA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">789.229</moldb-average-mass>
  <moldb-mono-mass type="decimal">788.278398641</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>0.3</logp>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL446991</chembl-id>
  <chemspider-id>4943049</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>CHEM002991</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00121656</susdat-id>
  <iupac>(E)-2-[[(E)-2-[[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid</iupac>
  <moldb-polar-surface-area>273.03</moldb-polar-surface-area>
  <moldb-refractivity>197.6016</moldb-refractivity>
  <moldb-polarizability>75.62089329357782</moldb-polarizability>
  <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count>
  <moldb-acceptor-count>13</moldb-acceptor-count>
  <moldb-donor-count>9</moldb-donor-count>
  <moldb-pka-strongest-acidic>1.9789088140817048</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>7.569116057175469</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-1</moldb-physiological-charge>
  <moldb-number-of-rings>3</moldb-number-of-rings>
  <moldb-alogps-logp>1.64</moldb-alogps-logp>
  <moldb-alogps-logs>-4.74</moldb-alogps-logs>
  <moldb-alogps-solubility>1.43e-02 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic acids and derivatives</superklass>
  <klass>Carboxylic acids and derivatives</klass>
  <subklass>Amino acids, peptides, and analogues</subklass>
  <paper-count type="integer">60</paper-count>
  <sync-id>CED0015466</sync-id>
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  <structure-indexed-at type="dateTime">2026-09-19T04:01:04Z</structure-indexed-at>
</compound>
