Plectosphaeroic acid B
AlkaPlorer ID: AK074066
Synonym: None
IUPAC Name: 2-amino-8-[(1R,4S,7S,8S,9R)-8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid
Structure
SMILES: CS[C@@]1(C)C(=O)N2[C@H]3N(C4=CC=C5OC6=CC(=O)C(N)=C(C(=O)O)C6=NC5=C4C(=O)O)C4=CC=CC=C4[C@@]3(C3=CNC4=CC=CC=C34)[C@H](O)[C@]2(SC)C(=O)N1C
InChI: InChI=1S/C39H32N6O9S2/c1-37(55-3)35(52)45-34-38(19-16-41-20-11-7-5-9-17(19)20,33(51)39(45,56-4)36(53)43(37)2)18-10-6-8-12-21(18)44(34)22-13-14-24-29(26(22)31(47)48)42-30-25(54-24)15-23(46)28(40)27(30)32(49)50/h5-16,33-34,41,51H,40H2,1-4H3,(H,47,48)(H,49,50)/t33-,34+,37-,38+,39-/m0/s1
InChIKey: JAFMWNYBHBAYHM-IXHQRXDZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Plectosphaerella cucumerina | Plectosphaerella | Plectosphaerellaceae | Glomerellales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 792.8520000000001
TPSA？: 223.6
MolLogP？: 4.330200000000003
Number of H-Donors: 5
Number of H-Acceptors: 12
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Indoleamine 2,3-dioxygenase | IC50 | 2000.0 | nM | 10.1016/j.ejmech.2020.113071 |