Terminology Service for NFDI4Health
plitidepsin
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http://purl.obolibrary.org/obo/CHEBI_90205
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.
Term info
Label
plitidepsin
Synonyms
- 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
Subsets
3_STAR
IUPAC NAME
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
[
IUPAC
]
charge
0
formula
C57H87N7O15
has obo namespace
chebi_ontology
has related synonym
Aplidine, plitidepsin, plitidepsium, dehydrodidemnin B, plitidepsine, Aplidin, plitidepsina
id
CHEBI:90205
inchi
InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1
inchikey
UUSZLLQJYRSZIS-LXNNNBEUSA-N
mass
1110.341
monoisotopicmass
1109.62602
smiles
N1(C(=O)[C@]2(N(C([C@](NC([C@H](C([C@@](OC(C[C@@H]([C@H](NC([C@H]([C@H](OC([C@@]1(CC=3C=CC(=CC3)OC)[H])=O)C)NC([C@](N(C)C(=O)[C@]4(N(CCC4)C(=O)C(C)=O)[H])(CC(C)C)[H])=O)=O)[C@](CC)(C)[H])O)=O)(C(C)C)[H])=O)C)=O)([H])CC(C)C)=O)CCC2)[H])C