<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3746</id>
  <title>T3D3693</title>
  <common-name>Xanthomegnin</common-name>
  <description>Xanthomegnin belongs to the isochromanequinones, a class of phenylpropanoids and polyketides within the organic compounds. With an average molecular weight of 574.49 g/mol, Xanthomegnin is a heavy molecule. This exogenous compound has the formula C30H22O12 and exists as a solid at room temperature.</description>
  <cas>1685-91-2</cas>
  <pubchem-id>15519</pubchem-id>
  <chemical-formula>C30H22O12</chemical-formula>
  <weight>574.5</weight>
  <appearance>White powder.</appearance>
  <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>Oral, dermal, inhalation, and parenteral (contaminated drugs). (A3101)</route-of-exposure>
  <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>Xanthomegnin is a mutagenic mycotoxin isolated from Penicillium citreo-viride.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2010-04-24T23:57:44Z</created-at>
  <updated-at type="dateTime">2026-08-22T10:05:40Z</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 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>COC1=C(C(=O)C2=C(O)C3=C(CC(C)OC3=O)C=C2C1=O)C1=C(OC)C(=O)C2=CC3=C(C(=O)OC(C)C3)C(O)=C2C1=O</moldb-smiles>
  <moldb-formula>C30H22O12</moldb-formula>
  <moldb-inchi>InChI=1S/C30H22O12/c1-9-5-11-7-13-17(23(33)15(11)29(37)41-9)25(35)19(27(39-3)21(13)31)20-26(36)18-14(22(32)28(20)40-4)8-12-6-10(2)42-30(38)16(12)24(18)34/h7-10,33-34H,5-6H2,1-4H3</moldb-inchi>
  <moldb-inchikey>WICHONPZVIYWIJ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">574.4885</moldb-average-mass>
  <moldb-mono-mass type="decimal">574.111126168</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>4</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>14766</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>CHEM002662</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00126315</susdat-id>
  <iupac>10-hydroxy-8-(10-hydroxy-7-methoxy-3-methyl-1,6,9-trioxo-3,4-dihydrobenzo[g]isochromen-8-yl)-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione</iupac>
  <moldb-polar-surface-area>179.79999999999998</moldb-polar-surface-area>
  <moldb-refractivity>146.98279999999997</moldb-refractivity>
  <moldb-polarizability>57.06414153705741</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>10</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>8.87880537755783</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-3.193697185580163</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>6</moldb-number-of-rings>
  <moldb-alogps-logp>3.24</moldb-alogps-logp>
  <moldb-alogps-logs>-4.62</moldb-alogps-logs>
  <moldb-alogps-solubility>1.37e-02 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Phenylpropanoids and polyketides</superklass>
  <klass>Isochromanequinones</klass>
  <subklass nil="true"/>
  <paper-count type="integer">49</paper-count>
  <sync-id>CED0018097</sync-id>
  <structure-inchikey>WICHONPZVIYWIJ-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>20000000000000001000000000000000000100000000220000010000000010000000000020000000008000000000000000000000000000000000000000000000000000000000000008000000000020800000000100000000000102000000001000010000000040000000100000000000020000000000000000000000100000000040000001800000000000000000000000000000000000080000000000000040040000000080000000080000000000000000000020080100000000000080000000000000202000000000000000000000000000000000003000000000000000000000000000000040000000002000000080000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAqAAAALwAAAIABBgBgAAAAAQMIACgAAAAD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</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:00:52Z</structure-indexed-at>
</compound>
