Epicoccin E
AlkaPlorer ID: AK073586
Synonym: None
IUPAC Name: (1R,4S,5R,6R,7S,9R,11R,14S,15R,16R,19R)-5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.17,11.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone
Structure
SMILES: O=C1C[C@H]2S[C@@]34C[C@@H]1[C@@H]([C@H]2O)N3C(=O)[C@@]12C[C@H]3C(=O)[C@@H](S1)[C@H](O)[C@H](O)[C@H]3N2C4=O
InChI: InChI=1S/C18H18N2O7S2/c21-6-1-7-11(23)8-4(6)2-17(28-7)15(26)20-9-5-3-18(20,16(27)19(8)17)29-14(10(5)22)13(25)12(9)24/h4-5,7-9,11-14,23-25H,1-3H2/t4-,5+,7+,8-,9-,11-,12+,13+,14+,17+,18+/m0/s1
InChIKey: KVJHKMONYMMFLY-KZOHNSNHSA-N
Reference
Diketopiperazines from the <i>Cordyceps</i>-Colonizing Fungus <i>Epicoccum nigrum</i>
PubChem CID: 44614132
LOTUS: LTS0177137
NPASS: NPC469800
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phoma sp. OUCMDZ-1847 | Phoma | Didymellaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
| Epicoccum nigrum | Epicoccum | Didymellaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 438.4830000000001
TPSA？: 135.45000000000002
MolLogP？: -2.304199999999998
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | Inhibition | nan | % | 10.1021/np1000895 |
| Homo sapiens | A549 | Activity | nan | None | 10.1021/np400802d |
| Homo sapiens | A549 | Inhibition | nan | % | 10.1021/np1000895 |
| Homo sapiens | Bel-7402 | Inhibition | nan | % | 10.1021/np1000895 |
| Homo sapiens | BGC-823 | Inhibition | nan | % | 10.1021/np1000895 |
| Homo sapiens | HCT-116 | Activity | nan | None | 10.1021/np400802d |
| Homo sapiens | HCT-116 | Inhibition | nan | % | 10.1021/np1000895 |
| Homo sapiens | HCT-8 | Inhibition | nan | % | 10.1021/np1000895 |
| Homo sapiens | HL-60 | Activity | nan | None | 10.1021/np400802d |
| Homo sapiens | K562 | Activity | nan | None | 10.1021/np400802d |
| Homo sapiens | MGC-803 | Activity | nan | None | 10.1021/np400802d |
| None | NON-PROTEIN TARGET | IC50 | 1980.0 | nM | 10.1021/np1000895 |