Armochaetoglobin E
AlkaPlorer ID: AK082606
Synonym: None
IUPAC Name: methyl 4-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dienyl]-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2a-yl]-4-oxobutanoate
Structure
SMILES: COC(=O)CCC(=O)[C@@]12C(=O)N[C@@H](CC3=CNC4=CC=CC=C34)[C@@H]1[C@H](C)[C@@]1(C)O[C@H]1[C@@H]2/C=C/CC(C)/C=C(\C)C=O
InChI: InChI=1S/C33H40N2O6/c1-19(15-20(2)18-36)9-8-11-24-30-32(4,41-30)21(3)29-26(16-22-17-34-25-12-7-6-10-23(22)25)35-31(39)33(24,29)27(37)13-14-28(38)40-5/h6-8,10-12,15,17-19,21,24,26,29-30,34H,9,13-14,16H2,1-5H3,(H,35,39)/b11-8+,20-15+/t19?,21-,24-,26-,29-,30-,32+,33+/m0/s1
InChIKey: PUUJOTFFKOBIPX-UXPGUYARSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Armadillidium vulgare | Armadillidium | Armadillidiidae | Isopoda | Malacostraca | Arthropoda | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 560.6910000000003
TPSA？: 117.86
MolLogP？: 4.484700000000005
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 19780.0 | nM | 10.1021/np500626x |
| Homo sapiens | HL-60 | IC50 | 13980.0 | nM | 10.1021/np500626x |
| Homo sapiens | MCF7 | IC50 | 22700.0 | nM | 10.1021/np500626x |
| Homo sapiens | SMMC-7721 | IC50 | 10840.0 | nM | 10.1021/np500626x |
| Homo sapiens | SW480 | IC50 | 38170.0 | nM | 10.1021/np500626x |
| None | ADMET | IC50 | 5680.0 | nM | 10.1021/np500626x |