Exserohilone
AlkaPlorer ID: AK032829
Synonym: '', 'Exserohilone', '99572-22-2'
IUPAC Name: (1R,4S,5S,9S,11R,14S,15S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone
Structure
SMILES: CS[C@@]12C[C@@H]3C(=O)C=C[C@H](O)[C@H]3N1C(=O)[C@]1(SC)C[C@@H]3C(=O)C=C[C@H](O)[C@H]3N1C2=O
InChI: InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13+,14+,15+,16+,19-,20-/m1/s1
InChIKey: FWPMSYUTOOUASJ-ZBRHZZJPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phoma sp. OUCMDZ-1847 | Phoma | Didymellaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 450.5380000000002
TPSA？: 115.22
MolLogP？: -0.4476000000000006
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 10000.0 | nM | 10.1021/np400802d |
| Homo sapiens | HCT-116 | IC50 | 4000.0 | nM | 10.1021/np400802d |
| Homo sapiens | HL-60 | IC50 | 3500.0 | nM | 10.1021/np400802d |
| Homo sapiens | K562 | IC50 | 10000.0 | nM | 10.1021/np400802d |
| Homo sapiens | MGC-803 | IC50 | 4200.0 | nM | 10.1021/np400802d |