pyridoxatin
AlkaPlorer ID: AK048804
Synonym: 'Pyridoxatin', 'BX 86', 'Acremonium BX 86 factor', '(-)-Pyridoxatin', 'Pyridoxatine', 'tolypocin'
IUPAC Name: 3-[(2S,4R,6S)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one
Structure
SMILES: C=C[C@@H]1C[C@H](C)C[C@H](C)C1C1=C(O)C=CN(O)C1=O
InChI: InChI=1S/C15H21NO3/c1-4-11-8-9(2)7-10(3)13(11)14-12(17)5-6-16(19)15(14)18/h4-6,9-11,13,17,19H,1,7-8H2,2-3H3/t9-,10+,11-,13?/m1/s1
InChIKey: OQJADHLOEAOIGC-YIVACMHISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tolypocladium cylindrosporum | Tolypocladium | Ophiocordycipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 263.337
TPSA？: 62.46
MolLogP？: 2.7430000000000003
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 1360.0 | nM | 10.1021/np501018w |
| Homo sapiens | A549 | Activity | 1.06 | % | 10.1021/np501018w |
| Homo sapiens | A549 | Activity | 1.35 | % | 10.1021/np501018w |
| Homo sapiens | A549 | Activity | 3.0 | % | 10.1021/np501018w |
| Homo sapiens | A549 | Activity | 4.25 | % | 10.1021/np501018w |
| Homo sapiens | A549 | Activity | 4.35 | % | 10.1021/np501018w |
| Homo sapiens | A549 | Activity | 5.41 | % | 10.1021/np501018w |
| Homo sapiens | A549 | Activity | 16.02 | % | 10.1021/np501018w |
| Homo sapiens | A549 | Activity | 17.49 | % | 10.1021/np501018w |
| Homo sapiens | A549 | Activity | 21.94 | % | 10.1021/np501018w |
| Homo sapiens | A549 | Activity | 28.3 | % | 10.1021/np501018w |
| Homo sapiens | A549 | Activity | 78.16 | % | 10.1021/np501018w |
| Homo sapiens | A549 | Activity | 82.63 | % | 10.1021/np501018w |
| Homo sapiens | A549 | Activity | nan | None | 10.1021/np501018w |
| Homo sapiens | A549 | IC50 | 1240.0 | nM | 10.1021/np501018w |
| Homo sapiens | K562 | IC50 | 1830.0 | nM | 10.1021/np501018w |
| Homo sapiens | MDA-MB-231 | IC50 | 1630.0 | nM | 10.1021/np501018w |