Emodacidamide F
AlkaPlorer ID: AK108172
Synonym: 'Emodacidamide F'
IUPAC Name: (2S)-2-[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]-3-methylpentanoic acid
Structure
SMILES: CCC(C)[C@H](NC(=O)C1=CC(O)=C2C(=O)C3=C(O)C(Cl)=C(O)C=C3C(=O)C2=C1)C(=O)O
InChI: InChI=1S/C21H18ClNO8/c1-3-7(2)16(21(30)31)23-20(29)8-4-9-13(11(24)5-8)18(27)14-10(17(9)26)6-12(25)15(22)19(14)28/h4-7,16,24-25,28H,3H2,1-2H3,(H,23,29)(H,30,31)/t7?,16-/m0/s1
InChIKey: WHACVUABXCQHBE-CGGQJNRTSA-N
Reference
Occurrence and Origin of Estrogenic Isoflavones in Swiss River Waters
Chapter 1 Steroid Alkaloids: The Solanum Group
PubChem CID: 145963034
NPASS: NPC487340
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium sp. SCSIO SOF101 | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 447.82700000000017
TPSA？: 161.23
MolLogP？: 2.4613000000000005
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 |