Molecule

Didemnin Y

AlkaPlorer ID: AK085158

Synonym: None

IUPAC Name: (4S)-4-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxydecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17S,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid

Structure

SMILES: CCCCCCC[C@@H](O)CC(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(O)=N[C@@H]1C(O)=N[C@@H]([C@@H](C)CC)[C@@H](O)CC(=O)O[C@@H](C(C)C)C(=O)[C@H](C)C(O)=N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC2=CC=C(OC)C=C2)C(=O)O[C@H]1C

InChI: InChI=1S/C87H138N14O26/c1-16-18-19-20-21-24-54(102)44-69(107)91-56(31-35-66(88)104)77(113)92-57(32-36-67(89)105)78(114)93-58(33-37-68(90)106)79(115)94-59(34-38-70(108)109)86(122)126-52(12)82(118)100-39-22-25-61(100)84(120)98(13)63(42-47(5)6)80(116)97-73-51(11)125-87(123)64(43-53-27-29-55(124-15)30-28-53)99(14)85(121)62-26-23-40-101(62)83(119)60(41-46(3)4)95-76(112)50(10)74(111)75(48(7)8)127-71(110)45-65(103)72(49(9)17-2)96-81(73)117/h27-30,46-52,54,56-65,72-73,75,102-103H,16-26,31-45H2,1-15H3,(H2,88,104)(H2,89,105)(H2,90,106)(H,91,107)(H,92,113)(H,93,114)(H,94,115)(H,95,112)(H,96,117)(H,97,116)(H,108,109)/t49-,50-,51-,52-,54+,56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,72-,73-,75-/m0/s1

InChIKey: GXKAOWYTJPGGBI-BHTIDRDUSA-N

Reference

Bacterial Biosynthesis and Maturation of the Didemnin Anti-cancer Agents

PubChem CID: 44592546

LOTUS: LTS0228202

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NPAtlas: NPA024812

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Trididemnum solidum	Trididemnum	Didemnidae	Aplousobranchia	Ascidiacea	Chordata	Metazoa	Eukaryota

Properties Information

Molecule Weight: 1796.132999999999

TPSA？: 624.5700000000004

MolLogP？: 9.611410000000005

Number of H-Donors: 16

Number of H-Acceptors: 25

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Mus musculus	L1210	IC50	0.0056	ug.mL-1	10.1021/np50070a001