159518-76-0
AlkaPlorer ID: AK031685
Synonym: 'Preussiadin A'
IUPAC Name: (1S,2S,11S,14S)-2-hydroxy-14-(hydroxymethyl)-3-[(1S,2S,3S,11R,14S)-2-hydroxy-18-methyl-13,17-dioxo-14-propan-2-yl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Structure
SMILES: CC(C)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1(C45C6=CC=CC=C6N[C@H]4N4C(=O)[C@]6(CO)SS[C@]4(C(=O)N6C)[C@H]5O)C4=CC=CC=C4N[C@@H]1N3C2=O
InChI: InChI=1S/C32H32N6O7S4/c1-14(2)30-26(45)38-22-29(16-10-6-8-12-18(16)34-22,20(41)32(38,49-47-30)25(44)36(30)4)28-15-9-5-7-11-17(15)33-21(28)37-23(42)27(13-39)35(3)24(43)31(37,19(28)40)48-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3/t19-,20-,21-,22+,27-,28?,29+,30-,31-,32-/m0/s1
InChIKey: QCRXJIVWNFOEFZ-QACLMAJCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Preussia typharum | Preussia | Sporormiaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 740.9110000000001
TPSA？: 165.99
MolLogP？: 0.9392999999999994
Number of H-Donors: 5
Number of H-Acceptors: 13
RingCount: 12
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | NON-PROTEIN TARGET | IC50 | 33.6 | nM | 10.1021/np5002253 |