Molecule

Emodacidamide E

AlkaPlorer ID: AK108167

Synonym: 'Emodacidamide E'

IUPAC Name: (2S)-3-methyl-2-[(4,5,7-trihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]pentanoic acid

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)O

InChI: InChI=1S/C21H19NO8/c1-3-8(2)17(21(29)30)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,3H2,1-2H3,(H,22,28)(H,29,30)/t8?,17-/m0/s1

InChIKey: UVFFSOBWYUVHFJ-UIQXJYDPSA-N

Reference

Occurrence and Origin of Estrogenic Isoflavones in Swiss River Waters

Species‐Metabolite Relation Database<scp>KNAp</scp><scp>SAc</scp><scp>K</scp>and Its Multifaceted Retrieval System,<scp>KNAp</scp><scp>SAc</scp><scp>K</scp>Family

Analysis of biologically active compounds in potatoes (Solanum tuberosum), tomatoes (Lycopersicon esculentum), and jimson weed (Datura stramonium) seeds

E. Teuscher und U. Lindequist: Biogene Gifte. Biologie — Chemie — Pharmakologie. 595 Seiten, 178 Abb., 57 Tab. Akademie‐Verlag, Berlin 1988. Preis: 85,— M.

PubChem CID: 145963275

NPASS: NPC487339

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Penicillium sp. SCSIO SOF101	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 413.3820000000001

TPSA？: 164.72

MolLogP？: 2.3827000000000007

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	5400.0	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