107688 <common-name>Ortataxel</common-name> <description>Ortataxel is an organic compound with the chemical formula C44H57NO17. Ortataxel belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 871.93 g/mol, Ortataxel is a heavy molecule. In terms of biological activity, this compound is recorded as an inhibitor of Tumor necrosis factor (TNF).</description> <cas>186348-23-2</cas> <pubchem-id>6918412</pubchem-id> <chemical-formula>C44H57NO17</chemical-formula> <weight>871.9</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">2026-04-05T14:04:16Z</created-at> <updated-at type="dateTime">2026-08-22T14:44:15Z</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>DB11669</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>CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]22[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O</moldb-smiles> <moldb-formula>C44H57NO17</moldb-formula> <moldb-inchi>InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1</moldb-inchi> <moldb-inchikey>BWKDAMBGCPRVPI-ZQRPHVBESA-N</moldb-inchikey> <moldb-average-mass type="decimal">871.93</moldb-average-mass> <moldb-mono-mass type="decimal">871.3626494</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.13</logp> <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>CHEM103581</chemdb-id> <dsstox-id>DTXSID10870170</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00073489</susdat-id> <iupac>(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Tetracarboxylic acids and derivatives</subklass> <paper-count type="integer">89</paper-count> <sync-id>CED0019706</sync-id> <structure-inchikey>BWKDAMBGCPRVPI-ZQRPHVBESA-N</structure-inchikey> <structure-fingerprint>41000000000000000000800000003400100050040000000808008000150008000000001000440220000000048000000004800000000000000000000000004000004000000000000000000002000000000020802000800100200200040002818000000084210000000000400000000000000000020000000100000000000000500010880048000000800000000a400100c0000000400100200080000000400020220808000000000400000000084001001000000200000000000000100800020000000000020000000000000000000000000000000001002002000202000000000000000000810100100040000000000600000000000010004120000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAA+AAAAQwAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAEDBgBgAAAAAgIGIDQAAAACAQQHAGgAAAADAgEGACgAAAADBAgA KAAAAAMCCAAoAAAAAwIGACAAAAAEBgBgAAAAAQMGAGAAAAABAwYAYAAAAAED BiA0AAAAAQEECABgAAAAAQEGACgAAAADBAgAKAAAAAMCCAAoAAAAAwIGIDQA AAABAQQGIDQAAAACAQQIACgAAAADAgYAKAAAAAMECAAoAAAAAwIIACgAAAAD AgYgJAAAAAEEBiA0AAAAAQEECAAoAAAAAwIGACgAAAADBAgAKAAAAAMCBkAo AAAAAwQGQGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEGQGgA AAADAwEGIDQAAAACAQQGICQAAAABBAYAYAAAAAICCAAgAAAAAgYgNAAAAAIB BAYAYAAAAAICBiA0AAAAAgEECABgAAAAAQEGICQAAAABBAYAYAAAAAEDBgAo AAAAAwQIACgAAAADAgYgNAAAAAIBBAgAKAAAAAMCBgAoAAAAAwQGAGAAAAAB AwgAKAAAAAMCBgAoAAAAAwQGACgAAAADBAYAYAAAAAEDBgAgAAAABAYAYAAA AAEDBgBgAAAAAQMIACgAAAADAgYAKAAAAAMEBgBgAAAAAQMIACgAAAADAgsA AQABAgABAwADBAAEBQAFBiAGBygCBgggCAkACQoACQsACQwABA0ADQ4ADQ8A DxAoAg8RIBESABITABMUABQVIBUWKAIVFyAXGAAYGQAZGgAaGyAbHCgCGx0g HR5oDB4faAwfIGgMICFoDCEiaAwZIwAjJAAkJQAlJgAmJwAnKAAoKQApKgAp KwArLAArLQAtLggCLS8ALzAAMDEgMTIAMTMoAi80ADQ1CAI1NgA0NwA3OAA3 OQAkOgA6OyA7PAA7PSgCNRIAGBMANxgAIh1oDCsjACckAEIGAAAABhI1NDcY EwUUExgXFQYeHyAhIh0EJSYnJAYoKSsjJCcILS80NxgZIysXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:42:29Z</structure-indexed-at> </compound>