<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4189</id>
  <title>T3D4135</title>
  <common-name>Rhodojaponin I</common-name>
  <description>Rhodojaponin I is a bitter diterpenoid toxin found in the Japonese flower Rhododendron japonicum suringer  (A3255).</description>
  <cas>26116-88-1</cas>
  <pubchem-id>56928146</pubchem-id>
  <chemical-formula>C24H36O8</chemical-formula>
  <weight nil="true"/>
  <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>Rhodojaponin I is a bitter diterpenoid toxin found in the Japonese flower Rhododendron japonicum suringer  (A3255).</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:30:27Z</created-at>
  <updated-at type="dateTime">2026-05-21T00:42:43Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C19992</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@@]12O[C@]1([H])C(C)(C)[C@]1(O)[C@]2([H])[C@](C)(O)[C@]2([H])CC[C@]3([H])[C@]([H])(OC(C)=O)[C@]2(C[C@@]3(C)O)C[C@@]1([H])OC(C)=O</moldb-smiles>
  <moldb-formula>C24H36O8</moldb-formula>
  <moldb-inchi>InChI=1S/C24H36O8/c1-11(25)30-15-9-23-10-21(5,27)13(18(23)31-12(2)26)7-8-14(23)22(6,28)17-16-19(32-16)20(3,4)24(15,17)29/h13-19,27-29H,7-10H2,1-6H3/t13-,14+,15-,16+,17+,18+,19+,21-,22-,23+,24-/m1/s1</moldb-inchi>
  <moldb-inchikey>BQXZYRJBFJGDSL-MCFSDBFISA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">452.5378</moldb-average-mass>
  <moldb-mono-mass type="decimal">452.241018128</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>30790899</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>CHEM003095</chemdb-id>
  <dsstox-id>DTXSID40949005</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00093918</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>125.82000000000002</moldb-polar-surface-area>
  <moldb-refractivity>110.74619999999997</moldb-refractivity>
  <moldb-polarizability>46.96284581803626</moldb-polarizability>
  <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count>
  <moldb-acceptor-count>6</moldb-acceptor-count>
  <moldb-donor-count>3</moldb-donor-count>
  <moldb-pka-strongest-acidic>13.017596878113736</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-2.9372974380097068</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>5</moldb-number-of-rings>
  <moldb-alogps-logp>1.23</moldb-alogps-logp>
  <moldb-alogps-logs>-2.69</moldb-alogps-logs>
  <moldb-alogps-solubility>9.26e-01 g/l</moldb-alogps-solubility>
</compound>
