Didemnin D
AlkaPlorer ID: AK295580
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-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-5-oxopentanoyl]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)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/C77H118N14O23/c1-15-41(8)62-56(92)37-61(97)114-65(40(6)7)64(98)42(9)66(99)85-51(34-38(2)3)73(106)91-33-17-19-53(91)75(108)89(13)55(36-45-20-22-46(111-14)23-21-45)77(110)112-43(10)63(71(104)86-62)87-70(103)54(35-39(4)5)88(12)74(107)52-18-16-32-90(52)72(105)44(11)113-76(109)50(26-30-59(80)95)84-69(102)49(25-29-58(79)94)83-68(101)48(24-28-57(78)93)82-67(100)47-27-31-60(96)81-47/h20-23,38-44,47-56,62-63,65,92H,15-19,24-37H2,1-14H3,(H2,78,93)(H2,79,94)(H2,80,95)(H,81,96)(H,82,100)(H,83,101)(H,84,102)(H,85,99)(H,86,104)(H,87,103)
InChIKey: NBHAICCBMWUZGZ-UHFFFAOYSA-N
Reference
CAS: 97230-30-3
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: 1607.8659999999993
TPSA？: 539.64
MolLogP？: -1.6031000000000128
Number of H-Donors: 11
Number of H-Acceptors: 23
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|