Emodacidamide D
AlkaPlorer ID: AK108165
Synonym: 'Emodacidamide D'
IUPAC Name: methyl (2S)-3-methyl-2-[(4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]pentanoate
Structure
SMILES: CCC(C)[C@H](N=C(O)C1=CC2=C(C(=O)C3=C(C=C(O)C=C3O)C2=O)C(O)=C1)C(=O)OC
InChI: InChI=1S/C22H21NO8/c1-4-9(2)18(22(30)31-3)23-21(29)10-5-12-16(14(25)6-10)20(28)17-13(19(12)27)7-11(24)8-15(17)26/h5-9,18,24-26H,4H2,1-3H3,(H,23,29)/t9?,18-/m0/s1
InChIKey: RHIKPDQWISFYIG-AHMWTOSDSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium sp. SCSIO SOF101 | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 427.40900000000016
TPSA？: 153.72
MolLogP？: 2.4711000000000007
Number of H-Donors: 4
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.7b00269 |
| Homo sapiens | Jurkat | Activity | nan | None | 10.1021/acs.jnatprod.7b00269 |
| Homo sapiens | Jurkat | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.7b00269 |
| Homo sapiens | Jurkat | IC50 | 12000.0 | nM | 10.1021/acs.jnatprod.7b00269 |
| Homo sapiens | K562 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.7b00269 |