Emodacidamide C
AlkaPlorer ID: AK108163
Synonym: None
IUPAC Name: (2S)-2-[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]-3-methylbutanoic acid
Structure
SMILES: CC(C)[C@H](N=C(O)C1=CC(O)=C2C(=O)C3=C(O)C(Cl)=C(O)C=C3C(=O)C2=C1)C(=O)O
InChI: InChI=1S/C20H16ClNO8/c1-6(2)15(20(29)30)22-19(28)7-3-8-12(10(23)4-7)17(26)13-9(16(8)25)5-11(24)14(21)18(13)27/h3-6,15,23-24,27H,1-2H3,(H,22,28)(H,29,30)/t15-/m0/s1
InChIKey: AVIVKUDKCMVAOA-HNNXBMFYSA-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: 433.8000000000001
TPSA？: 164.72
MolLogP？: 2.646000000000001
Number of H-Donors: 5
Number of H-Acceptors: 7
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 | 5100.0 | 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 |