Trichodepsipeptide
AlkaPlorer ID: AK083933
Synonym: None
IUPAC Name: (3S,6S,9S,12S,15S,18S)-15-benzyl-6-(hydroxymethyl)-13-methyl-9,12,18-tris(2-methylpropyl)-3-propan-2-yl-1,4-dioxa-7,10,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone
Structure
SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C(C)C)OC(=O)[C@H](CO)NC1=O
InChI: InChI=1S/C36H56N4O9/c1-20(2)15-25-31(42)39-27(19-41)35(46)49-30(23(7)8)36(47)48-29(17-22(5)6)33(44)38-26(18-24-13-11-10-12-14-24)34(45)40(9)28(16-21(3)4)32(43)37-25/h10-14,20-23,25-30,41H,15-19H2,1-9H3,(H,37,43)(H,38,44)(H,39,42)/t25-,26-,27-,28-,29-,30-/m0/s1
InChIKey: ITNSWMYMZKJXQE-WPMUBMLPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trichothecium sp. | Trichothecium | None | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 688.8630000000002
TPSA？: 180.44
MolLogP？: 2.1343000000000045
Number of H-Donors: 4
Number of H-Acceptors: 9
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HT-29 | IC50 | 10000.0 | nM | 10.1021/np2004243 |
| Homo sapiens | MCF7 | IC50 | 10000.0 | nM | 10.1021/np2004243 |
| Homo sapiens | MDA-MB-435 | IC50 | 10000.0 | nM | 10.1021/np2004243 |
| Homo sapiens | NCI-H460 | IC50 | 10000.0 | nM | 10.1021/np2004243 |
| Homo sapiens | SF-268 | IC50 | 10000.0 | nM | 10.1021/np2004243 |
| None | NON-PROTEIN TARGET | IC50 | 10000.0 | nM | 10.1021/np2004243 |