Didemnin E
AlkaPlorer ID: AK295581
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-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-5-oxopentanoate
Structure
SMILES: CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C2CCCN2C(=O)C(C)OC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C2CCC(=O)N2)C(C)OC(=O)C(CC2=CC=C(OC)C=C2)N(C)C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C)C(=O)C(C(C)C)OC(=O)CC1O
InChI: InChI=1S/C72H110N12O21/c1-15-39(8)58-53(85)35-57(89)105-61(38(6)7)60(90)40(9)62(91)78-48(32-36(2)3)68(97)84-31-17-19-50(84)70(99)82(13)52(34-43-20-22-44(102-14)23-21-43)72(101)103-41(10)59(66(95)79-58)80-65(94)51(33-37(4)5)81(12)69(98)49-18-16-30-83(49)67(96)42(11)104-71(100)47(25-28-55(74)87)77-64(93)46(24-27-54(73)86)76-63(92)45-26-29-56(88)75-45/h20-23,36-42,45-53,58-59,61,85H,15-19,24-35H2,1-14H3,(H2,73,86)(H2,74,87)(H,75,88)(H,76,92)(H,77,93)(H,78,91)(H,79,95)(H,80,94)
InChIKey: YFLXBTGOBAIHQZ-UHFFFAOYSA-N
Reference
CAS: 97230-31-4
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trididemnum solidum | Trididemnum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
| Tistrella mobilis | Tistrella | Geminicoccaceae | Geminicoccales | Alphaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 1479.7349999999994
TPSA？: 467.45
MolLogP？: -0.3534000000000203
Number of H-Donors: 9
Number of H-Acceptors: 21
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|