Emodacidamide A
AlkaPlorer ID: AK108156
Synonym: None
IUPAC Name: methyl (2S)-3-methyl-2-[(4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]butanoate
Structure
SMILES: COC(=O)[C@@H](N=C(O)C1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(=O)C2=C1)C(C)C
InChI: InChI=1S/C21H19NO8/c1-8(2)17(21(29)30-3)22-20(28)9-4-11-15(13(24)5-9)19(27)16-12(18(11)26)6-10(23)7-14(16)25/h4-8,17,23-25H,1-3H3,(H,22,28)/t17-/m0/s1
InChIKey: MJPQABXBKRQYAG-KRWDZBQOSA-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: 413.3820000000002
TPSA？: 153.72
MolLogP？: 2.081
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 | 4100.0 | nM | 10.1021/acs.jnatprod.7b00269 |
| Homo sapiens | Jurkat | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.7b00269 |
| Homo sapiens | K562 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.7b00269 |