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<compound>
  <id type="integer">61968</id>
  <title nil="true"/>
  <common-name>Bafilomycin B1</common-name>
  <description>Bafilomycin B1 belongs to the macrolides and analogues, a class of phenylpropanoids and polyketides within the organic compounds. With an average molecular weight of 816.00 g/mol, Bafilomycin B1 is a heavy molecule. It has the chemical formula C44H65N1O13. This compound is found in or released from healthcare, pharmaceuticals, and veterinary products specifically used as antibiotics. Recorded exposure routes include inhalation and oral administration. In terms of biological activity, Bafilomycin B1 acts as an inhibitor of V-type proton ATPase catalytic subunit A (ATP6V1A).</description>
  <cas>88899-56-3</cas>
  <pubchem-id>23305242</pubchem-id>
  <chemical-formula>C44H65N1O13</chemical-formula>
  <weight nil="true"/>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <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 nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2026-03-31T20:48:05Z</created-at>
  <updated-at type="dateTime">2026-05-14T18:23:15Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB06734</drugbank-id>
  <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@@]1(OC(=O)\C(OC)=C\C(\C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C\C(C)=C\C=C\[C@@H]1OC)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@H](O1)C(C)C</moldb-smiles>
  <moldb-formula>C44H65N1O13</moldb-formula>
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  <moldb-average-mass type="decimal">815.998</moldb-average-mass>
  <moldb-mono-mass type="decimal">815.445591</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>5.04</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>4945153</chemspider-id>
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  <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 nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM057861</chemdb-id>
  <dsstox-id>DTXSID901023400</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00011693</susdat-id>
  <iupac>[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Phenylpropanoids and polyketides</superklass>
  <klass>Macrolides and analogues</klass>
  <subklass nil="true"/>
  <paper-count type="integer">106</paper-count>
  <sync-id>CED0018654</sync-id>
  <structure-inchikey>KFUFLYSBMNNJTF-ANDWMEETSA-N</structure-inchikey>
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  <structure-indexed-at type="dateTime">2026-09-19T04:15:11Z</structure-indexed-at>
</compound>
