T988 B
AlkaPlorer ID: AK054167
Synonym: None
IUPAC Name: (1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Structure
SMILES: CS[C@@]1(CO)C(=O)N2[C@H]3NC4=CC=CC=C4[C@@]3(C3=CNC4=CC=CC=C34)[C@H](O)[C@]2(SC)C(=O)N1C
InChI: InChI=1S/C25H26N4O4S2/c1-28-22(33)25(35-3)19(31)24(16-12-26-17-10-6-4-8-14(16)17)15-9-5-7-11-18(15)27-20(24)29(25)21(32)23(28,13-30)34-2/h4-12,19-20,26-27,30-31H,13H2,1-3H3/t19-,20+,23-,24+,25-/m0/s1
InChIKey: ZOGJUGRLERZFOU-DNRDEDMTSA-N
Reference
Cytotoxic Metabolites from the Antarctic Psychrophilic Fungus <i>Oidiodendron truncatum</i>
PubChem CID: 11375668
LOTUS: LTS0241929
NPASS: NPC63279
{NPAtlas: NPA008506
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tilachlidium sp. | Tilachlidium | Tilachlidiaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| Oidiodendron truncatum | Oidiodendron | Myxotrichaceae | None | Leotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 510.64100000000025
TPSA？: 108.9
MolLogP？: 1.9916
Number of H-Donors: 4
Number of H-Acceptors: 7
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 10000.0 | nM | 10.1021/np3000443 |
| Homo sapiens | A549 | IC50 | 10000.0 | nM | 10.1021/np3000443 |
| Homo sapiens | Bel-7402 | IC50 | 10000.0 | nM | 10.1021/np3000443 |
| Homo sapiens | BGC-823 | IC50 | 10000.0 | nM | 10.1021/np3000443 |
| Homo sapiens | HCT-8 | IC50 | 10000.0 | nM | 10.1021/np3000443 |
| Mus musculus | P388 | ID50 | 2.18 | uM | 10.1021/np030326w |