159518-74-8
AlkaPlorer ID: AK031671
Synonym: 'Preussiadin B'
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]-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-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)SSSS[C@]4(C(=O)N6C)[C@H]5O)C4=CC=CC=C4N[C@@H]1N3C2=O
InChI: InChI=1S/C32H32N6O7S6/c1-14(2)30-26(45)38-22-28(15-9-5-8-12-18(15)34-22,19(40)31(38,48-47-30)25(44)36(30)4)29-16-10-6-7-11-17(16)33-21(29)37-23(42)27(13-39)35(3)24(43)32(37,20(29)41)49-51-50-46-27/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: HEIXSBSYEOOAIS-ZHZVSBHWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Preussia typharum | Preussia | Sporormiaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 805.045
TPSA？: 165.99
MolLogP？: 2.2357
Number of H-Donors: 5
Number of H-Acceptors: 15
RingCount: 12
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | NON-PROTEIN TARGET | IC50 | 43.1 | nM | 10.1021/np5002253 |