T988 C
AlkaPlorer ID: AK033843
Synonym: None
IUPAC Name: (1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Structure
SMILES: CN1C(=O)[C@]23SS[C@]1(CO)C(=O)N2[C@H]1NC2=CC=CC=C2[C@@]1(C1=CNC2=CC=CC=C12)[C@@H]3O
InChI: InChI=1S/C23H20N4O4S2/c1-26-20(31)23-17(29)22(14-10-24-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)25-18(22)27(23)19(30)21(26,11-28)32-33-23/h2-10,17-18,24-25,28-29H,11H2,1H3/t17-,18+,21+,22+,23-/m0/s1
InChIKey: NHOTYQNKQTXECK-HMKLVTIHSA-N
Reference
Cytotoxic Metabolites from the Antarctic Psychrophilic Fungus <i>Oidiodendron truncatum</i>
PubChem CID: 11454460
LOTUS: LTS0143576
NPASS: NPC475969
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: 480.5710000000002
TPSA？: 108.90000000000002
MolLogP？: 1.6605999999999992
Number of H-Donors: 4
Number of H-Acceptors: 7
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 480.0 | nM | 10.1021/np3000443 |
| Homo sapiens | A549 | IC50 | 1240.0 | nM | 10.1021/np3000443 |
| Homo sapiens | Bel-7402 | IC50 | 550.0 | nM | 10.1021/np3000443 |
| Homo sapiens | BGC-823 | IC50 | 670.0 | nM | 10.1021/np3000443 |
| Homo sapiens | HCT-8 | IC50 | 700.0 | nM | 10.1021/np3000443 |
| Mus musculus | P388 | ID50 | 0.56 | uM | 10.1021/np030326w |