29653 <common-name>Vaccaroside</common-name> <description nil="true"/> <cas>105762-16-1</cas> <pubchem-id>13919536</pubchem-id> <chemical-formula>C36H54O10</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">2016-05-26T00:31:56Z</created-at> <updated-at type="dateTime">2026-04-06T09:25:14Z</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>CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O</moldb-smiles> <moldb-formula>C36H54O10</moldb-formula> <moldb-inchi>InChI=1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)</moldb-inchi> <moldb-inchikey>NUSHOJSYOLRGAX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">646.808</moldb-average-mass> <moldb-mono-mass type="decimal">646.371697948</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM028548</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00116635</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>170.82</moldb-polar-surface-area> <moldb-refractivity>166.69700000000003</moldb-refractivity> <moldb-polarizability>71.08422769218988</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>3.4231530809617134</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6864996532683465</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>4.25</moldb-alogps-logp> <moldb-alogps-logs>-4.78</moldb-alogps-logs> <moldb-alogps-solubility>1.08e-02 g/l</moldb-alogps-solubility> </compound>