26257 <common-name>Acutoside F</common-name> <description nil="true"/> <cas>135545-78-7</cas> <pubchem-id nil="true"/> <chemical-formula>C63H102O29</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">2016-05-25T22:10:41Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:01Z</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>CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(OC2OCC(O)C(O)C2O)C1OC1OCC(O)C(O)C1O</moldb-smiles> <moldb-formula>C63H102O29</moldb-formula> <moldb-inchi>InChI=1S/C63H102O29/c1-25-47(88-51-43(76)36(69)28(66)22-81-51)48(89-52-44(77)37(70)29(67)23-82-52)46(79)54(84-25)90-49-38(71)30(68)24-83-55(49)92-57(80)63-17-15-58(2,3)19-27(63)26-9-10-34-60(6)13-12-35(59(4,5)33(60)11-14-62(34,8)61(26,7)16-18-63)87-56-50(42(75)40(73)32(21-65)86-56)91-53-45(78)41(74)39(72)31(20-64)85-53/h9,25,27-56,64-79H,10-24H2,1-8H3</moldb-inchi> <moldb-inchikey>CGMMPQTXKGHQLK-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1323.4666</moldb-average-mass> <moldb-mono-mass type="decimal">1322.650677302</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>CHEM025152</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>451.5100000000002</moldb-polar-surface-area> <moldb-refractivity>308.69099999999975</moldb-refractivity> <moldb-polarizability>136.37718895185674</moldb-polarizability> <moldb-rotatable-bond-count>15</moldb-rotatable-bond-count> <moldb-acceptor-count>28</moldb-acceptor-count> <moldb-donor-count>16</moldb-donor-count> <moldb-pka-strongest-acidic>11.673923782249199</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.672686771933275</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>11</moldb-number-of-rings> <moldb-alogps-logp>0.72</moldb-alogps-logp> <moldb-alogps-logs>-2.88</moldb-alogps-logs> <moldb-alogps-solubility>1.74e+00 g/l</moldb-alogps-solubility> </compound>