44022 <common-name>cacotheline</common-name> <description>Cacotheline is an organic compound with the formula C21H21N3O7 and an average molecular weight of 427.41 g/mol. It belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds.</description> <cas>561-20-6</cas> <pubchem-id>221125</pubchem-id> <chemical-formula>C21H21N3O7</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">2016-06-03T10:25:38Z</created-at> <updated-at type="dateTime">2026-03-27T01:40:44Z</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>OC(=O)CC1OCC=C2CN3CCC45C3CC2C1C4NC1=C(C(=O)C(=O)C=C51)N(=O)=O</moldb-smiles> <moldb-formula>C21H21N3O7</moldb-formula> <moldb-inchi>InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)</moldb-inchi> <moldb-inchikey>IVEMPCACOMNRGI-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">427.413</moldb-average-mass> <moldb-mono-mass type="decimal">427.137950028</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>191828</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"/> <chemdb-id>CHEM042917</chemdb-id> <dsstox-id>DTXSID00889352</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Oberacher 2011</stoff-ident-origin> <stoff-ident-id>SI00001574</stoff-ident-id> <susdat-id>NS00007561</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>141.75999999999996</moldb-polar-surface-area> <moldb-refractivity>108.15239999999996</moldb-refractivity> <moldb-polarizability>40.99309818611019</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>3.6146712426443677</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>8.483064837885456</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>0.17</moldb-alogps-logp> <moldb-alogps-logs>-2.77</moldb-alogps-logs> <moldb-alogps-solubility>7.29e-01 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">6</paper-count> <sync-id>CED0041088</sync-id> <structure-inchikey>IVEMPCACOMNRGI-UHFFFAOYSA-N</structure-inchikey> 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