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CHEBI:235523 - PM00104

ChEBI IDCHEBI:235523
ChEBI NamePM00104
Stars
DefinitionA synthetic alkaloid with the molecular formula C37H38F3N3O8, the compound exhibits strong efficacy against both solid tumors and haematological cancers. Its chemical structure closely resembles that of marine-derived natural products such as Jorumycin, originally isolated from the sea slug Jorunna funebris.
Last Modified1 October 2025
SubmitterAdnan
DownloadsMolfile
FormulaC37H38F3N3O8
Net Charge0
Average Mass709.718
Monoisotopic Mass709.26110
SMILES[H][C@@]12Cc3cc(C)c(OC)c(O)c3[C@@]([H])(N1C)[C@]1([H])Cc3c(OC(C)=O)c(C)c4c(c3[C@H](CNC(=O)/C=C/c3cccc(C(F)(F)F)c3)N1[C@H]2O)OCO4
InChIInChI=1S/C37H38F3N3O8/c1-17-11-21-13-25-36(47)43-24(30(42(25)4)28(21)31(46)32(17)48-5)14-23-29(35-34(49-16-50-35)18(2)33(23)51-19(3)44)26(43)15-41-27(45)10-9-20-7-6-8-22(12-20)37(38,39)40/h6-12,24-26,30,36,46-47H,13-16H2,1-5H3,(H,41,45)/b10-9+/t24-,25-,26-,30-,36-/m0/s1
InChIKeyVPAHZSUNBOYNQY-DLVGLDQCSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
alkylating agent  Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
PM00104 (CHEBI:235523) has role alkylating agent (CHEBI:22333)
PM00104 (CHEBI:235523) has role antineoplastic agent (CHEBI:35610)
PM00104 (CHEBI:235523) has role apoptosis inducer (CHEBI:68495)
PM00104 (CHEBI:235523) is a (trifluoromethyl)benzenes (CHEBI:83565)
PM00104 (CHEBI:235523) is a acetate ester (CHEBI:47622)
PM00104 (CHEBI:235523) is a bridged compound (CHEBI:35990)
PM00104 (CHEBI:235523) is a enamide (CHEBI:51751)
PM00104 (CHEBI:235523) is a ether (CHEBI:25698)
PM00104 (CHEBI:235523) is a organic heterohexacyclic compound (CHEBI:51914)
PM00104 (CHEBI:235523) is a organic hydroxy compound (CHEBI:33822)
PM00104 (CHEBI:235523) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
(6aS,7R,13S,14S,16R)-8,14-dihydroxy-9-methoxy-4,10,17-trimethyl-16-[({(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}amino)methyl]-6,7,12,13,14,16-hexahydro-6aH-7,13-epimino[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocin-5-yl acetate
Synonyms  Source
PM-00104ChEBI
PM 00104ChEBI
PM 10450ChEBI
PM10450ChEBI
PM-10450ChEBI
Brand Name  Source
ZalypsisDrugBank
Manual XrefsDatabases
DB12454DrugBank
HMDB0259984HMDB
EP2307003Patent
WO2008135792Patent
WO2011048210Patent
Registry NumbersSources
CAS:308359-57-1DrugBank
Citations