<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">817</id>
  <title>T3D0815</title>
  <common-name>Angelicin</common-name>
  <description>Angelicin is found in coriander. Angelicin is a constituent of roots and leaves of angelica (Angelica archangelica). Angelicin is found in roots and on surface of parsnips and diseased celery.Angelicin is a furanocoumarin. It can be found in Bituminaria bituminosa. It is present in the list of IARC Group 3 carcinogens (Angelicin plus ultraviolet A radiation). (Wikipedia).</description>
  <cas>523-50-2</cas>
  <pubchem-id>10658</pubchem-id>
  <chemical-formula>C11H6O3</chemical-formula>
  <weight>186.031690</weight>
  <appearance>White powder.</appearance>
  <melting-point>138 - 139.5°C</melting-point>
  <boiling-point></boiling-point>
  <density></density>
  <solubility></solubility>
  <specific-gravity></specific-gravity>
  <flash-point></flash-point>
  <vapour-pressure></vapour-pressure>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>The mechanism of action many furocoumarins is based on their ability to form photoadducts with DNA and other cellular components such as RNA, proteins, and several proteins found in the membrane such as phospholipases A2 and C, Ca-dependent and cAMPdependent protein-kinase and epidermal growth factor. Furocoumarins intercalate between base pairs of DNA and after ultraviolet-A irradiation, giving cycloadducts. (L579)</mechanism-of-toxicity>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>Angelicin plus ultraviolet A radiation is  not classifiable as to its carcinogenicity to humans (Group 3). (L135)</carcinogenicity>
  <use-source>Angelicin is used as tranquilliser, sedative, or anticonvulsant.  (L579)</use-source>
  <min-risk-level nil="true"/>
  <health-effects>Furocoumarins can cause photosensitization dermatitis especially if these compounds come into contact with the skin.  Some furocoumarins, especially bifunctional furocoumarins, are known to be carcinogenic (A15105). Furocoumarin photochemotherapy is known to induce a number of side-effects including erythema, edema, hyperpigmentation, and premature aging of skin. All photobiological effects of furocoumarins result from their photochemical reactions.  Because many dietary or water soluble furocoumarins are strong inhibitors of cytochrome P450s, they will also cause adverse drug reactions when taken with other drugs. Limited evidence of carcinogenic effect. (L579)</health-effects>
  <symptoms>Harmful by inhalation, in contact with skin and if swallowed. Irritating to eyes, respiratory system and skin. (L579)</symptoms>
  <treatment>If inhaled, remove to fresh air. If not breathing give artificial respiration. If breathing is difficult, give oxygen. If swallowed, wash out mouth with water provided person is conscious. Call physician. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. (L579)</treatment>
  <created-at type="dateTime">2009-06-08T14:27:37Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:22:51Z</updated-at>
  <interacting-proteins></interacting-proteins>
  <wikipedia>http://en.wikipedia.org/wiki/Angelicin</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C09060</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>28928</chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id>C011659</ctd-id>
  <stitch-id>Angelicin</stitch-id>
  <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>O=C1OC2=C(C=CC3=C2C=CO3)C=C1</moldb-smiles>
  <moldb-formula>C11H6O3</moldb-formula>
  <moldb-inchi>InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H</moldb-inchi>
  <moldb-inchikey>InChIKey=XDROKJSWHURZGO-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">186.1635</moldb-average-mass>
  <moldb-mono-mass type="decimal">186.031694058</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>2.08</logp>
  <hmdb-id>HMDB33930</hmdb-id>
  <chembl-id>CHEMBL53569</chembl-id>
  <chemspider-id>10208</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 nil="true"/>
  <structure-image-caption nil="true"/>
</compound>
