Compound: plitidepsin
SMILES: O=C1O[C@@H]([C@H](NC(=O)[C@H](N(C(=O)[C@H]2N(C(=O)C(=O)C)CCC2)C)CC(C)C)C(=O)N[C@@H]([C@@H](O)CC(=O)O[C@@H](C(C)C)C([C@@H](C(N[C@H](C(N3[C@H](C(N([C@H]1Cc4ccc(OC)cc4)C)=O)CCC3)=O)CC(C)C)=O)C)=O)[C@H](CC)C)C
InChIKey: UUSZLLQJYRSZIS-LXNNNBEUSA-N
Synonyms: plitidepsin, Aplidine, aplidin, 137219-37-5, Dehydrodidemnin B, plitidepsina, plitidepsine, Y76ID234HW, CHEBI:90205, (2S)-N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide, NSC638719, plitidepsinum, Dehydrodemnin B, (2S)-N-((2R)-1-(((3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-((2S)-butan-2-yl)-12-hydroxy-20-((4-methoxyphenyl)methyl)-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo(21.3.0)hexacosan-16-yl)amino)-4-methyl-1-oxopentan-2-yl)-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide, RefChem:174905, DTXCID10819887, L01XX57, N-(1-(1,2-Dioxopropyl)-L-prolyl)didemnin A, (2S)-N-((2R)-1-(((3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-((2S)-butan-2-yl)-12-hydroxy-20-((4-methoxyphenyl)methyl)-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo(21.3.0)hexacosan-16-yl)amino)-4-methyl-1-oxopentan-2-yl)-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide, (2S)-N-((2R)-1-(((3S,6S,8S,12S,16R,17S,20S,24S)-13-butan-2-yl-12-hydroxy-20-((4-methoxyphenyl)methyl)-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-9-oxa-1,4,14,21-tetrazabicyclo(22.3.0)heptacosan-16-yl)amino)-4-methyl-1-oxopentan-2-yl)-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide, DTXSID0040418, Plitidepsin (INN), PLITIDEPSIN [INN], Plitidepsin [INN:BAN], plitidepsium, UNII-Y76ID234HW, Aplidine?, ZIY, C57H87N7O15, Plitidepsin (Standard), APLIDINE [MI], PLITIDEPSIN [MI], PLITIDEPSIN [MART.], PLITIDEPSIN [WHO-DD], Didemnin A, N-(1-(1,2-dioxopropyl)-L-prolyl)-, CHEMBL451930, orb1297925, 2-9-Didemnin B, 2-(1-(1,2-dioxopropyl)-L-proline)-, SCHEMBL13413427, GTPL11396, GLXC-23625, EX-A7405, HY-16050R, AKOS030230703, AT23636, DB04977, DA-76955, FP178389, HY-16050, CS-0006129, D11032, Q4779975, (2S)-N-[(1R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-12-hydroxy-3-isobutyl-8-isopropyl-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-13-[(1S)-1-methylpropyl]-2,5,7,10,15,19,22-heptaoxo-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]carbamoyl]-3-methyl-butyl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide, (2s)-N-[(2r)-1-[[(3s,6s,8s,12s,13r,16s,17r,20s,23s)-13-[(2s)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl) methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide, (S)-N-((R)-1-(((3S,6R,7S,10R,11S,15S,17S,20S,25aS)-10-((S)-sec-butyl)-11-hydroxy-20-isobutyl-15-isopropyl-3-(4-methoxybenzyl)-2,6,17-trimethyl-1,4,8,13,16,18,21-heptaoxodocosahydro-15H-pyrrolo[2,1-f][1,15]dioxa[4,7,10,20]tetraazacyclotricosin-7-yl)amino)-4-methyl-1-oxopentan-2-yl)-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide, 1-(2-oxopropanoyl)-L-prolyl-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-(4-methoxybenzyl)-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)docosahydro-15H-pyrrolo[2,1-f][1,15,4,7,10,20]dioxatetraazacyclotricosin-7-yl]-N(2)-methyl-D-leucinamide, 3,6-ANHYDRO(N-((2S,4S)-4-((3S,4R,5S)-3-HYDROXY-4-((N-(2-OXOPROPANOYL)-L-PROLYL-N-METHYL-D-LEUCYL-L-THREONYL)AMINO)-5-METHYLHEPTANOYLOXY)-2,5-DIMETHYL-3-OXOHEXANOYL)-L-LEUCYL-L-PROLYL-N,O-DIMETHYL-L-TYROSINE), L-Tyrosine, 1-(1,2-dioxopropyl)-L-prolyl-N-methyl-D-leucyl-L-threonyl-(3S,4R,5S)-4-amino-3-hydroxy-5-methylheptanoyl-(2S,4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl-L-leucyl-L-prolyl-N,O-dimethyl-,  (8-3)-lactone
Theoretical properties:
molecular_formula: C57H87N7O15
molecular_weight: 1110.3 g/mol
exact_mass: 1109.62601509 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 15
heavy_atom_count: 79
topological_polar_surface_area: 285 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Plitidepsin is a didemnin that is didemin B in which the hydroxy group of the 1-(2-hydroxypropanoyl)-L-prolinamide moiety has been oxidised to the corresponding ketone. It was originally isolated from the Mediterranean tunicate Aplidium albicans. It has a role as an anticoronaviral agent, an antineoplastic agent and a marine metabolite.
chebi: A didemnin that is didemin B in which the hydroxy group of the 1-(2-hydroxypropanoyl)-<small>L</small>-prolinamide moiety has been oxidised to the corresponding ketone. It was originally isolated from the Mediterranean tunicate <em>Aplidium albicans</em>.
chembl: PLITIDEPSIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Plitidepsin, also known as dehydrodidemnin B and sold under the brand name Aplidin, is a chemical compound extracted from the ascidian Aplidium albicans.