21108 <common-name>Bimosiamose</common-name> <description nil="true"/> <cas>187269-40-5</cas> <pubchem-id>9811353</pubchem-id> <chemical-formula>C46H54O16</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">2016-05-22T06:41:20Z</created-at> <updated-at type="dateTime">2026-05-14T18:18:30Z</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>DB06197</drugbank-id> <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(CO)O[C@]([H])(OC2=C(C=C(CCCCCCC3=CC(=C(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)C=C3)C3=CC=CC(CC(O)=O)=C3)C=C2)C2=CC=CC(CC(O)=O)=C2)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O</moldb-smiles> <moldb-formula>C46H54O16</moldb-formula> <moldb-inchi>InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1</moldb-inchi> <moldb-inchikey>RYWCQJDEHXJHRI-XJMXIVSISA-N</moldb-inchikey> <moldb-average-mass type="decimal">862.922</moldb-average-mass> <moldb-mono-mass type="decimal">862.341185659</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.71</logp> <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>CHEM020003</chemdb-id> <dsstox-id>DTXSID8048783</dsstox-id> <toxcast-id>48783</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00073447</susdat-id> <iupac>2-(5'-{6-[3'-(carboxymethyl)-6-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl]hexyl}-2'-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl)acetic acid</iupac> <moldb-polar-surface-area>273.35999999999996</moldb-polar-surface-area> <moldb-refractivity>219.93840000000014</moldb-refractivity> <moldb-polarizability>89.84316504367362</moldb-polarizability> <moldb-rotatable-bond-count>19</moldb-rotatable-bond-count> <moldb-acceptor-count>16</moldb-acceptor-count> <moldb-donor-count>10</moldb-donor-count> <moldb-pka-strongest-acidic>3.8508282132067055</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.648395350150877</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>2.51</moldb-alogps-logp> <moldb-alogps-logs>-4.72</moldb-alogps-logs> <moldb-alogps-solubility>1.66e-02 g/l</moldb-alogps-solubility> </compound>