Emodacidamide B
AlkaPlorer ID: AK108160
Synonym: None
IUPAC Name: (2S)-3-methyl-2-[(4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]butanoic acid
Structure
SMILES: CC(C)[C@H](N=C(O)C1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(=O)C2=C1)C(=O)O
InChI: InChI=1S/C20H17NO8/c1-7(2)16(20(28)29)21-19(27)8-3-10-14(12(23)4-8)18(26)15-11(17(10)25)5-9(22)6-13(15)24/h3-7,16,22-24H,1-2H3,(H,21,27)(H,28,29)/t16-/m0/s1
InChIKey: UCVOTAWBWPEXMD-INIZCTEOSA-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: 399.3550000000001
TPSA？: 164.72
MolLogP？: 1.9926
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 | 10000.0 | nM | 10.1021/acs.jnatprod.7b00269 |
| Homo sapiens | K562 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.7b00269 |