Fellutanine A
AlkaPlorer ID: AK029177
Synonym: None
IUPAC Name: (3S,6S)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione
Structure
SMILES: O=C1N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@H]1CC1=CNC2=CC=CC=C12
InChI: InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20-/m0/s1
InChIKey: DNHODRZUCGXYKU-PMACEKPBSA-N
Reference
New Diketopiperazine Alkaloids from <i>Penicillium fellutanum</i>
PubChem CID: 7091706
CAS: 20829-55-4
LOTUS: LTS0250868
NPASS: NPC59269
{NPAtlas: NPA002698
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
| Penicillium fellutanum | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 372.4280000000001
TPSA？: 89.78
MolLogP？: 2.4176
Number of H-Donors: 4
Number of H-Acceptors: 2
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 100000.0 | nM | 10.1016/j.bmcl.2012.04.119 |
| Homo sapiens | Calpain 1 | Inhibition | 0.0 | % | 10.1016/j.bmcl.2005.04.031 |
| Homo sapiens | HeLa | Activity | nan | None | 10.1021/np9903853 |
| Homo sapiens | K562 | Activity | nan | None | 10.1021/np9903853 |
| Homo sapiens | K562 | IC50 | 100000.0 | nM | 10.1016/j.bmcl.2012.04.119 |
| Mus musculus | L929 | Activity | nan | None | 10.1021/np9903853 |
| None | ADMET | LogP app | -5.04 | None | 10.1016/j.bmc.2007.03.040 |
| None | No relevant target | LogP | 2.04 | None | 10.1016/j.bmc.2007.03.040 |