Cytochalasin U
AlkaPlorer ID: AK047761
Synonym: None
IUPAC Name: [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
Structure
SMILES: CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](CC4=CC=CC=C4)N=C(O)[C@]321
InChI: InChI=1S/C30H39NO5/c1-19-9-8-12-24-16-23(18-32)20(2)27-25(15-22-10-6-5-7-11-22)31-28(34)30(24,27)26(36-21(3)33)13-14-29(4,35)17-19/h5-8,10-14,16,19-20,24-27,32,35H,9,15,17-18H2,1-4H3,(H,31,34)/b12-8+,14-13+/t19-,20+,24-,25-,26+,27-,29-,30+/m0/s1
InChIKey: OCZJGPJVAQGKFA-IJOFPKGLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pestalotia sp. | Pestalotia | Amphisphaeriaceae | Xylariales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 493.6440000000002
TPSA？: 99.35
MolLogP？: 4.580000000000004
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Chlorocebus sabaeus | Vero | IC50 | 22000.0 | nM | 10.1021/acs.jnatprod.1c01115 |
| Homo sapiens | A549 | IC50 | 38000.0 | nM | 10.1021/acs.jnatprod.1c01115 |
| Homo sapiens | HepG2 | IC50 | 50000.0 | nM | 10.1021/acs.jnatprod.1c01115 |
| Homo sapiens | MDA-MB-231 | IC50 | 42000.0 | nM | 10.1021/acs.jnatprod.1c01115 |
| Homo sapiens | MDA-MB-435 | IC50 | 8200.0 | nM | 10.1021/acs.jnatprod.1c01115 |
| Homo sapiens | SNB-19 | IC50 | 6900.0 | nM | 10.1021/acs.jnatprod.1c01115 |