7972 <common-name>NEOHESPERIDIN DIHYDROCHALCONE</common-name> <description nil="true"/> <cas>20702-77-6</cas> <pubchem-id>30231</pubchem-id> <chemical-formula>C28H36O15</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">2016-05-19T02:18:40Z</created-at> <updated-at type="dateTime">2026-03-26T18:30:28Z</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>[H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=CC(O)=C(C(=O)CCC4=CC(O)=C(OC)C=C4)C(O)=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O</moldb-smiles> <moldb-formula>C28H36O15</moldb-formula> <moldb-inchi>InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1</moldb-inchi> <moldb-inchikey>ITVGXXMINPYUHD-CUVHLRMHSA-N</moldb-inchikey> <moldb-average-mass type="decimal">612.581</moldb-average-mass> <moldb-mono-mass type="decimal">612.205420459</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>28072</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>CHEM006867</chemdb-id> <dsstox-id>DTXSID3025706</dsstox-id> <toxcast-id>25706</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00000402</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>245.28999999999994</moldb-polar-surface-area> <moldb-refractivity>143.18449999999999</moldb-refractivity> <moldb-polarizability>60.546088318799214</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>15</moldb-acceptor-count> <moldb-donor-count>9</moldb-donor-count> <moldb-pka-strongest-acidic>8.797316816469111</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6121826294490695</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>0.05</moldb-alogps-logp> <moldb-alogps-logs>-2.48</moldb-alogps-logs> <moldb-alogps-solubility>2.04e+00 g/l</moldb-alogps-solubility> </compound>