<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4448</id>
  <title>T3D4394</title>
  <common-name>Ostreocin D</common-name>
  <description>Ostreocin D is a marine toxin produced by dinoflagellates. It shares structure with palytoxin, a toxic compound responsible for the seafood intoxication named clupeotoxism. At the cellular level, the action sites and pharmacological effects for ostreocin-D are still almost unknown.</description>
  <cas></cas>
  <pubchem-id>56928159, 19154108</pubchem-id>
  <chemical-formula>C127H219N3O53</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <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>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Ostreocin D is a marine toxin produced by dinoflagellates. It shares structure with palytoxin, a toxic compound responsible for the seafood intoxication named clupeotoxism.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T06:50:53Z</created-at>
  <updated-at type="dateTime">2026-05-21T00:20:04Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C20028</kegg-compound-id>
  <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(C[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C\C([H])=C(\[H])C(=C)CC[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C)C[C@@]1([H])O[C@]([H])(C(\[H])=C(\[H])[C@@]([H])(O)[C@]([H])(O)C[C@]2([H])C[C@]3([H])C[C@]([H])(O2)[C@@]([H])(CC[C@@]2([H])O[C@]([H])(CN)C[C@@]2([H])O)O3)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=C(\[H])/C(/[H])=C(/[H])[C@@]([H])(O)C[C@]1([H])O[C@]([H])(C[C@@]([H])(O)[C@]([H])(O)C[C@@]2([H])O[C@@]([H])(C[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)CC[C@]([H])(O)C(\[H])=C(/[H])[C@]([H])(C)[C@@]([H])(O)C[C@]2(O)O[C@@]([H])(C[C@@]([H])(O)[C@@]2([H])O)C([H])(O)[C@@]([H])(O)CCCCCCC[C@@]23C[C@@]([H])(C)C[C@@](C)(O2)[C@@]([H])(CCCCCCC[C@@]([H])(O)C[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O[C@]([H])(C[C@]([H])(O)[C@]([H])(O)C(\C)=C(/[H])[C@]([H])(O)CC[C@]([H])(O)C(O)=N\C([H])=C(/[H])C(O)=NCCCO)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)O3)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O</moldb-smiles>
  <moldb-formula>C127H219N3O53</moldb-formula>
  <moldb-inchi>InChI=1S/C127H219N3O53/c1-63(29-34-80(141)110(159)105(154)67(5)47-95-113(162)117(166)112(161)93(177-95)38-37-75(136)82(143)51-72-50-73-53-94(175-72)92(174-73)40-39-91-85(146)52-74(62-128)176-91)22-20-27-77(138)106(155)76(137)25-17-13-15-24-70(134)49-96-114(163)118(167)115(164)99(178-96)55-84(145)83(144)54-97-109(158)88(149)57-98(179-97)107(156)79(140)35-32-68(132)31-30-65(3)90(151)61-127(173)123(171)89(150)58-101(181-127)108(157)78(139)26-16-10-8-12-19-42-126-60-64(2)59-125(6,183-126)102(182-126)28-18-11-7-9-14-23-69(133)48-86(147)111(160)120(169)122-121(170)119(168)116(165)100(180-122)56-87(148)104(153)66(4)46-71(135)33-36-81(142)124(172)130-44-41-103(152)129-43-21-45-131/h13,15,17,20,22,24,30-31,37-38,41,44,46,64-65,67-102,104-123,131-151,153-171,173H,1,7-12,14,16,18-19,21,23,25-29,32-36,39-40,42-43,45,47-62,128H2,2-6H3,(H,129,152)(H,130,172)/b17-13+,22-20-,24-15-,31-30+,38-37-,44-41+,66-46+/t64-,65-,67+,68+,69+,70+,71+,72-,73+,74-,75+,76+,77+,78-,79+,80-,81-,82+,83+,84+,85+,86-,87-,88+,89+,90-,91+,92+,93+,94-,95+,96-,97+,98-,99+,100+,101-,102+,104+,105+,106-,107+,108?,109-,110+,111+,112+,113-,114-,115+,116-,117-,118+,119+,120-,121-,122+,123+,125+,126-,127-/m0/s1</moldb-inchi>
  <moldb-inchikey>QJZSVGZHSZCZHY-YNRYLGGCSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">2636.0861</moldb-average-mass>
  <moldb-mono-mass type="decimal">2634.453378989</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>30790884</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></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003354</chemdb-id>
  <dsstox-id>DTXSID50880112</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00075602</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>1012.9300000000006</moldb-polar-surface-area>
  <moldb-refractivity>658.6285000000016</moldb-refractivity>
  <moldb-polarizability>283.8934850801231</moldb-polarizability>
  <moldb-rotatable-bond-count>80</moldb-rotatable-bond-count>
  <moldb-acceptor-count>56</moldb-acceptor-count>
  <moldb-donor-count>44</moldb-donor-count>
  <moldb-pka-strongest-acidic>0.3044734551725705</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>9.220675149922714</moldb-pka-strongest-basic>
  <moldb-physiological-charge>2</moldb-physiological-charge>
  <moldb-number-of-rings>10</moldb-number-of-rings>
  <moldb-alogps-logp>-0.17</moldb-alogps-logp>
  <moldb-alogps-logs>-3.99</moldb-alogps-logs>
  <moldb-alogps-solubility>2.67e-01 g/l</moldb-alogps-solubility>
</compound>
