17946 <common-name>Plicamycin</common-name> <description nil="true"/> <cas>18378-89-7</cas> <pubchem-id>5284610</pubchem-id> <chemical-formula>C52H76O24</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">2016-05-22T03:45:13Z</created-at> <updated-at type="dateTime">2026-05-14T18:25:31Z</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>DB06810</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@](C)(O)[C@]([H])(O)C(=O)[C@@]([H])(OC)C1([H])CC2=CC3=CC(O[C@@]4([H])C[C@@]([H])(O[C@@]5([H])C[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O5)[C@@]([H])(O)[C@@]([H])(C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@@]1([H])O[C@@]1([H])C[C@@]([H])(O[C@@]2([H])C[C@@]([H])(O[C@@]3([H])C[C@](C)(O)[C@]([H])(O)[C@@]([H])(C)O3)[C@]([H])(O)[C@@]([H])(C)O2)[C@]([H])(O)[C@@]([H])(C)O1</moldb-smiles> <moldb-formula>C52H76O24</moldb-formula> <moldb-inchi>InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27?,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43+,44-,45-,49+,50+,51-,52+/m1/s1</moldb-inchi> <moldb-inchikey>CFCUWKMKBJTWLW-GWRQQDNDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1085.156</moldb-average-mass> <moldb-mono-mass type="decimal">1084.472653327</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.07</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4447655</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>CHEM016841</chemdb-id> <dsstox-id>DTXSID6023492</dsstox-id> <toxcast-id>23492</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00011729</susdat-id> <iupac>(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-6-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7-methyl-1,2,3,4-tetrahydroanthracen-1-one</iupac> <moldb-polar-surface-area>358.20000000000016</moldb-polar-surface-area> <moldb-refractivity>257.00910000000016</moldb-refractivity> <moldb-polarizability>110.03630354126994</moldb-polarizability> <moldb-rotatable-bond-count>15</moldb-rotatable-bond-count> <moldb-acceptor-count>24</moldb-acceptor-count> <moldb-donor-count>11</moldb-donor-count> <moldb-pka-strongest-acidic>7.8401007026345875</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.5756061501231677</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>8</moldb-number-of-rings> <moldb-alogps-logp>-0.23</moldb-alogps-logp> <moldb-alogps-logs>-2.92</moldb-alogps-logs> <moldb-alogps-solubility>1.30e+00 g/l</moldb-alogps-solubility> </compound>