CHEBI:83152 - elisidepsin

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ChEBI Name elisidepsin ChEBI ID CHEBI:83152 Definition A synthetic cyclodepsipeptide derived from a marine metabolite that exhibits antineoplastic properties. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C75H124N14O16 Net Charge 0 Average Mass 1477.87130 Monoisotopic Mass 1476.93197 InChI InChI=1S/C75H124N14O16/c1-20-43(15)33-34-53(91)80-54(38(5)6)68(97)87-61(46(18)90)72(101)82-56(40(9)10)69(98)83-57(41(11)12)74(103)89-36-28-32-52(89)66(95)78-50(31-27-35-76)64(93)85-59(44(16)21-2)71(100)88-62-47(19)105-75(104)58(42(13)14)84-63(92)49(23-4)77-65(94)51(37-48-29-25-24-26-30-48)79-67(96)55(39(7)8)81-70(99)60(45(17)22-3)86-73(62)102/h23-26,29-30,38-47,50-52,54-62,90H,20-22,27-28,31-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-23-/t43-,44-,45-,46+,47+,50-,51-,52+,54+,55+,56-,57+,58-,59+,60+,61-,62+/m0/s1 InChIKey ZNVCPJPCKSJWDH-UCTDCHLSSA-N SMILES CC[C@H](C)CCC(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@@H](C)CC)C(C)C)=C\C)C(C)C Roles Classification Chemical Role(s): Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) Application(s): antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. View more via ChEBI Ontology ChEBI Ontology Outgoing elisidepsin (CHEBI:83152) has role antineoplastic agent (CHEBI:35610) elisidepsin (CHEBI:83152) is a cyclodepsipeptide (CHEBI:35213) IUPAC Name N-[(4S)-4-methylhexanoyl]-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-N-{(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-3,12-diisopropyl-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl}-D-alloisoleucinamide INN Source elisidepsin ChemIDplus Synonym Source 13,8-Anhydro(N-((4S)-4-Methylhexanoyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-D-alloisoleucyl-D-allothreonyl-D-alloisoleucyl-D-valyl-L-phenylalanyl-(2Z)-2-aminobut-2-enoyl-L-valine) ChemIDplus Registry Numbers Types Sources 19379108 Reaxys Registry Number Reaxys 681272-30-0 CAS Registry Number ChemIDplus Citations Types Sources 21658382 PubMed citation Europe PMC 22485250 PubMed citation Europe PMC 22926637 PubMed citation Europe PMC 23320098 PubMed citation Europe PMC 23519149 PubMed citation Europe PMC 24317474 PubMed citation Europe PMC 24395456 PubMed citation Europe PMC Last Modified 25 September 2014