33376 <common-name>Sambacolignoside</common-name> <description>Sambacolignoside belongs to the lignan glycosides, a class of lignans, neolignans and related compounds within the organic compounds. With an average molecular weight of 922.88 g/mol, Sambacolignoside is a heavy molecule. It has the chemical formula C43H54O22.</description> <cas>114449-12-6</cas> <pubchem-id>75412002</pubchem-id> <chemical-formula>C43H54O22</chemical-formula> <weight>922.9</weight> <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">2016-05-26T03:16:14Z</created-at> <updated-at type="dateTime">2026-09-01T01:30:09Z</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>COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C)C1CC(=O)OCC1OC(OC23COC(C2COC3C2=CC=C(O)C(OC)=C2)C2=CC=C(O)C(OC)=C2)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C43H54O22</moldb-formula> <moldb-inchi>InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+</moldb-inchi> <moldb-inchikey>URBPIXMUXQEKHZ-DENHBWNVSA-N</moldb-inchikey> <moldb-average-mass type="decimal">922.8757</moldb-average-mass> <moldb-mono-mass type="decimal">922.310673412</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-2.2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>127384186</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>CHEM032271</chemdb-id> <dsstox-id>DTXSID801098185</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00097650</susdat-id> <iupac>methyl (5E)-4-[2-[[6-[[3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate</iupac> <moldb-polar-surface-area>317.74</moldb-polar-surface-area> <moldb-refractivity>215.02210000000005</moldb-refractivity> <moldb-polarizability>89.6089177312261</moldb-polarizability> <moldb-rotatable-bond-count>16</moldb-rotatable-bond-count> <moldb-acceptor-count>20</moldb-acceptor-count> <moldb-donor-count>9</moldb-donor-count> <moldb-pka-strongest-acidic>9.606312747687273</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6483799871248435</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>1.08</moldb-alogps-logp> <moldb-alogps-logs>-3.03</moldb-alogps-logs> <moldb-alogps-solubility>8.59e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lignans, neolignans and related compounds</superklass> <klass>Lignan glycosides</klass> <subklass nil="true"/> <paper-count type="integer">2</paper-count> <sync-id>CED0052424</sync-id> <structure-inchikey>URBPIXMUXQEKHZ-DENHBWNVSA-N</structure-inchikey> 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