Armochaetoglobin D
AlkaPlorer ID: AK082556
Synonym: None
IUPAC Name: 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-oxobutanoic acid
Structure
SMILES: C/C(C=O)=C\C(C)C/C=C/[C@H]1[C@@H]2O[C@]2(C)[C@@H](C)[C@H]2[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@]21C(=O)CCC(=O)O
InChI: InChI=1S/C32H38N2O6/c1-18(14-19(2)17-35)8-7-10-23-29-31(4,40-29)20(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-30(39)32(23,28)26(36)12-13-27(37)38/h5-7,9-11,14,16-18,20,23,25,28-29,33H,8,12-13,15H2,1-4H3,(H,34,39)(H,37,38)/b10-7+,19-14+/t18?,20-,23-,25-,28-,29-,31+,32+/m0/s1
InChIKey: LIPZGVKJZMDGAP-SFEZYXITSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Armadillidium vulgare | Armadillidium | Armadillidiidae | Isopoda | Malacostraca | Arthropoda | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 546.6640000000004
TPSA？: 128.86
MolLogP？: 4.396300000000003
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 40000.0 | nM | 10.1021/np500626x |
| Homo sapiens | HL-60 | IC50 | 40000.0 | nM | 10.1021/np500626x |
| Homo sapiens | MCF7 | IC50 | 40000.0 | nM | 10.1021/np500626x |
| Homo sapiens | SMMC-7721 | IC50 | 24990.0 | nM | 10.1021/np500626x |
| Homo sapiens | SW480 | IC50 | 40000.0 | nM | 10.1021/np500626x |
| None | ADMET | IC50 | 40000.0 | nM | 10.1021/np500626x |