Trichodepsipeptide B
AlkaPlorer ID: AK083528
Synonym: None
IUPAC Name: (3S,6S,9S,12S,15S,18S)-15-benzyl-6-(hydroxymethyl)-13-methyl-12,18-bis(2-methylpropyl)-3,9-di(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]1OC(=O)[C@H](C(C)C)OC(=O)[C@H](CO)N=C(O)[C@H](C(C)C)N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)N=C1O
InChI: InChI=1S/C35H54N4O9/c1-19(2)15-26-30(41)38-28(21(5)6)32(43)37-25(18-40)34(45)48-29(22(7)8)35(46)47-27(16-20(3)4)31(42)36-24(33(44)39(26)9)17-23-13-11-10-12-14-23/h10-14,19-22,24-29,40H,15-18H2,1-9H3,(H,36,42)(H,37,43)(H,38,41)/t24-,25-,26-,27-,28-,29-/m0/s1
InChIKey: OFQBSWDOEHTKQI-AQRCPPRCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trichothecium sp. | Trichothecium | None | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 674.8360000000001
TPSA？: 190.91
MolLogP？: 4.265100000000005
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 |