35087 <common-name>15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]</common-name> <description nil="true"/> <cas>156980-29-9</cas> <pubchem-id nil="true"/> <chemical-formula>C42H66O15</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">2016-05-26T04:34:36Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:02Z</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@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C</moldb-smiles> <moldb-formula>C42H66O15</moldb-formula> <moldb-inchi>InChI=1S/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41-,42-/m0/s1</moldb-inchi> <moldb-inchikey>XSSCNYMOFYTAGP-PEFDFOJDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">810.9644</moldb-average-mass> <moldb-mono-mass type="decimal">810.440171442</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>CHEM033982</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>231.12999999999994</moldb-polar-surface-area> <moldb-refractivity>199.98080000000007</moldb-refractivity> <moldb-polarizability>87.79204732943158</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>13</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>11.91530428521052</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.1351458061138135</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>2.56</moldb-alogps-logp> <moldb-alogps-logs>-3.71</moldb-alogps-logs> <moldb-alogps-solubility>1.58e-01 g/l</moldb-alogps-solubility> </compound>