Molecule

Epicoccin N

AlkaPlorer ID: AK072328

Synonym: None

IUPAC Name: (1R,4S,5R,6S,9R,11R,14S,15R,16R,19R)-5,6,15-trihydroxy-11-methylsulfanyl-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone

Structure

SMILES: CS[C@@]12C[C@H]3C(=O)C[C@H](O)[C@H](O)[C@H]3N1C(=O)[C@@]13C[C@H]4C(=O)C[C@@H](SS1)[C@H](O)[C@H]4N3C2=O

InChI: InChI=1S/C19H22N2O7S3/c1-29-18-4-6-8(22)2-10(24)14(25)12(6)20(18)17(28)19-5-7-9(23)3-11(30-31-19)15(26)13(7)21(19)16(18)27/h6-7,10-15,24-26H,2-5H2,1H3/t6-,7-,10-,11+,12-,13-,14-,15-,18+,19+/m0/s1

InChIKey: PWTRPOVBBGDOBW-KKRNIYGSSA-N

Reference

Thiodiketopiperazines Produced by the Endophytic Fungus <i>Epicoccum nigrum</i>

PubChem CID: 46873061

LOTUS: LTS0252681

SuperNatural Ⅲ: SN0297223-01

NPASS: NPC215910

{

NPAtlas: NPA005957

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Reticulitermes virginicus	Reticulitermes	Rhinotermitidae	Blattodea	Insecta	Arthropoda	Metazoa	Eukaryota
Fleroya rubrostipulata	Fleroya	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Euphorbia peplus	Euphorbia	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Epicoccum nigrum	Epicoccum	Didymellaceae	Pleosporales	Dothideomycetes	Ascomycota	Fungi	Eukaryota
Cremastosperma microcarpum	Cremastosperma	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 486.5930000000002

TPSA？: 135.45

MolLogP？: -1.0183000000000002

Number of H-Donors: 3

Number of H-Acceptors: 10

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A2780	Inhibition	None	%	10.1021/np1000895
Homo sapiens	A549	Inhibition	None	%	10.1021/np1000895
Homo sapiens	Bel-7402	Inhibition	None	%	10.1021/np1000895
Homo sapiens	BGC-823	Inhibition	None	%	10.1021/np1000895
Homo sapiens	HCT-116	Inhibition	None	%	10.1021/np1000895
Homo sapiens	HCT-8	Inhibition	None	%	10.1021/np1000895