Phomazine B
AlkaPlorer ID: AK075567
Synonym: None
IUPAC Name: (3R,5aS,6S,10aR)-3-benzyl-6-hydroxy-3,10a-bis(methylsulfanyl)-2,5a,6,10-tetrahydropyrazino[1,2-a]indole-1,4-dione
Structure
SMILES: CS[C@@]1(CC2=CC=CC=C2)NC(=O)[C@]2(SC)CC3=CC=C[C@H](O)[C@H]3N2C1=O
InChI: InChI=1S/C20H22N2O3S2/c1-26-19(11-13-7-4-3-5-8-13)18(25)22-16-14(9-6-10-15(16)23)12-20(22,27-2)17(24)21-19/h3-10,15-16,23H,11-12H2,1-2H3,(H,21,24)/t15-,16-,19+,20+/m0/s1
InChIKey: RLFWHXFCMHLBFD-XAMWDVODSA-N
Reference
Thiodiketopiperazines from the Marine-Derived Fungus <i>Phoma</i> sp. OUCMDZ-1847
PubChem CID: 73891065
LOTUS: LTS0064521
NPASS: NPC471680
{NPAtlas: NPA008502
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phoma sp. OUCMDZ-1847 | Phoma | Didymellaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 402.5410000000001
TPSA？: 69.64
MolLogP？: 1.9355
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 10000.0 | nM | 10.1021/np400802d |
| Homo sapiens | HCT-116 | IC50 | 10000.0 | nM | 10.1021/np400802d |
| Homo sapiens | HL-60 | IC50 | 10000.0 | nM | 10.1021/np400802d |
| Homo sapiens | K562 | IC50 | 10000.0 | nM | 10.1021/np400802d |
| Homo sapiens | MGC-803 | IC50 | 8500.0 | nM | 10.1021/np400802d |