Armochaetoglobin C
AlkaPlorer ID: AK082613
Synonym: None
IUPAC Name: (2E,6E)-7-[(1aS,2R,2aR,5S,5aR,6S,6aR)-2a-(4-hydroxybutanoyl)-5-(1H-indol-3-ylmethyl)-6,6a-dimethyl-3-oxo-1a,2,4,5,5a,6-hexahydrooxireno[2,3-f]isoindol-2-yl]-2,4-dimethylhepta-2,6-dienal
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)CCCO
InChI: InChI=1S/C32H40N2O5/c1-19(15-20(2)18-36)9-7-11-24-29-31(4,39-29)21(3)28-26(16-22-17-33-25-12-6-5-10-23(22)25)34-30(38)32(24,28)27(37)13-8-14-35/h5-7,10-12,15,17-19,21,24,26,28-29,33,35H,8-9,13-14,16H2,1-4H3,(H,34,38)/b11-7+,20-15+/t19?,21-,24-,26-,28-,29-,31+,32+/m0/s1
InChIKey: OSEWJHPVLNQIDS-BCSZRQCSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Armadillidium vulgare | Armadillidium | Armadillidiidae | Isopoda | Malacostraca | Arthropoda | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 532.6810000000004
TPSA？: 111.79
MolLogP？: 4.304000000000004
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 | 16320.0 | nM | 10.1021/np500626x |
| Homo sapiens | HL-60 | IC50 | 11860.0 | nM | 10.1021/np500626x |
| Homo sapiens | MCF7 | IC50 | 40000.0 | nM | 10.1021/np500626x |
| Homo sapiens | SMMC-7721 | IC50 | 10620.0 | nM | 10.1021/np500626x |
| Homo sapiens | SW480 | IC50 | 40000.0 | nM | 10.1021/np500626x |
| None | ADMET | IC50 | 15520.0 | nM | 10.1021/np500626x |