26919 <common-name>Protocrocin</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C76H116O34</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">2016-05-25T22:37:15Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:09Z</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>C/C(/C=C/C(/C)=C\C(\O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C1=C(C)CC(CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C/C=C(\C)/C=C/C(/C)=C/C(/O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)=C/C1=C(C)CC(CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O</moldb-smiles> <moldb-formula>C76H116O34</moldb-formula> <moldb-inchi>InChI=1S/C76H116O34/c1-33(15-17-35(3)19-39(23-43-37(5)21-41(25-75(43,7)8)103-73-65(95)59(89)53(83)47(29-79)107-73)101-71-67(97)61(91)55(85)49(109-71)31-99-69-63(93)57(87)51(81)45(27-77)105-69)13-11-12-14-34(2)16-18-36(4)20-40(24-44-38(6)22-42(26-76(44,9)10)104-74-66(96)60(90)54(84)48(30-80)108-74)102-72-68(98)62(92)56(86)50(110-72)32-100-70-64(94)58(88)52(82)46(28-78)106-70/h11-20,23-24,41-42,45-74,77-98H,21-22,25-32H2,1-10H3/b12-11-,17-15+,18-16+,33-13+,34-14+,35-19-,36-20+,39-23-,40-24-/t41?,42?,45-,46+,47-,48+,49-,50+,51-,52+,53-,54+,55-,56+,57+,58-,59+,60-,61+,62-,63-,64+,65-,66+,67-,68+,69-,70+,71-,72+,73-,74+/m1/s1</moldb-inchi> <moldb-inchikey>GNMYUWZJQKELSW-LNKLRUIQSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1573.7138</moldb-average-mass> <moldb-mono-mass type="decimal">1572.73480086</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>CHEM025814</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>555.8200000000003</moldb-polar-surface-area> <moldb-refractivity>393.21519999999964</moldb-refractivity> <moldb-polarizability>163.30154520944734</moldb-polarizability> <moldb-rotatable-bond-count>28</moldb-rotatable-bond-count> <moldb-acceptor-count>34</moldb-acceptor-count> <moldb-donor-count>22</moldb-donor-count> <moldb-pka-strongest-acidic>11.55719257280247</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.678953709265426</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>8</moldb-number-of-rings> <moldb-alogps-logp>0.13</moldb-alogps-logp> <moldb-alogps-logs>-3.88</moldb-alogps-logs> <moldb-alogps-solubility>2.06e-01 g/l</moldb-alogps-solubility> </compound>