Didemnin X
AlkaPlorer ID: AK295572
Synonym: None
IUPAC Name: [1-[2-[[1-[[13-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] 5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
Structure
SMILES: CCCCCCCC(O)CC(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)OC(C)C(=O)N1CCCC1C(=O)N(C)C(CC(C)C)C(=O)NC1C(=O)NC(C(C)CC)C(O)CC(=O)OC(C(C)C)C(=O)C(C)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)N(C)C(CC2=CC=C(OC)C=C2)C(=O)OC1C
InChI: InChI=1S/C82H131N13O23/c1-16-18-19-20-21-24-52(96)42-66(101)86-54(31-34-63(83)98)73(105)87-55(32-35-64(84)99)74(106)88-56(33-36-65(85)100)81(113)117-50(12)77(109)94-37-22-25-58(94)79(111)92(13)60(40-45(5)6)75(107)91-69-49(11)116-82(114)61(41-51-27-29-53(115-15)30-28-51)93(14)80(112)59-26-23-38-95(59)78(110)57(39-44(3)4)89-72(104)48(10)70(103)71(46(7)8)118-67(102)43-62(97)68(47(9)17-2)90-76(69)108/h27-30,44-50,52,54-62,68-69,71,96-97H,16-26,31-43H2,1-15H3,(H2,83,98)(H2,84,99)(H2,85,100)(H,86,101)(H,87,105)(H,88,106)(H,89,104)(H,90,108)(H,91,107)
InChIKey: IVKHEMNXMUUOJV-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tistrella mobilis | Tistrella | Geminicoccaceae | Geminicoccales | Alphaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 1667.0179999999991
TPSA？: 530.77
MolLogP？: 1.2297999999999825
Number of H-Donors: 11
Number of H-Acceptors: 23
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|