24553 <common-name>Eugeniflorin D2</common-name> <description nil="true"/> <cas>189276-85-5</cas> <pubchem-id nil="true"/> <chemical-formula>C68H48O45</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">2016-05-25T21:04:05Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:43Z</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>OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)OC5C(O)OC6COC(=O)C7=CC8=C(OC9(O)C(O8)C(=CC(=O)C9(O)O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2OC(=O)C3=C4)C(O)=C7C1=CC(=C(O)C(O)=C1O)C(=O)OC6C5OC(=O)C1=CC(O)=C(O)C(O)=C1</moldb-smiles> <moldb-formula>C68H48O45</moldb-formula> <moldb-inchi>InChI=1S/C68H48O45/c69-22-1-13(2-23(70)38(22)78)57(88)109-52-50-30-11-101-59(90)16-6-26(73)40(80)43(83)34(16)35-18(61(92)107-50)8-28(42(82)44(35)84)103-48-20(7-27(74)41(81)47(48)87)63(94)111-54-53(110-58(89)14-3-24(71)39(79)25(72)4-14)51-31(106-65(54)96)12-102-60(91)17-9-29-49(45(85)33(17)15-5-19(62(93)108-51)37(77)46(86)36(15)76)113-68(100)56(104-29)21(10-32(75)67(68,98)99)64(95)112-55(52)66(97)105-30/h1-10,30-31,50-56,65-66,69-74,76-87,96-100H,11-12H2</moldb-inchi> <moldb-inchikey>GVAZVNNLUHMGOF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1585.0817</moldb-average-mass> <moldb-mono-mass type="decimal">1584.146759526</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>CHEM023448</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>738.9100000000005</moldb-polar-surface-area> <moldb-refractivity>349.9185999999999</moldb-refractivity> <moldb-polarizability>138.66169043318428</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>36</moldb-acceptor-count> <moldb-donor-count>23</moldb-donor-count> <moldb-pka-strongest-acidic>6.456296768424288</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.346312236686701</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>14</moldb-number-of-rings> <moldb-alogps-logp>3.16</moldb-alogps-logp> <moldb-alogps-logs>-2.40</moldb-alogps-logs> <moldb-alogps-solubility>6.29e+00 g/l</moldb-alogps-solubility> </compound>