1-Hydroxy-4-oxo-2,5-cyclohexadiene-1-acetic acid; 3,5-Dibromo, amide
AlkaPlorer ID: AK022879
Synonym: 3,5-Dibromoverongiaquinol
IUPAC Name: 2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide
Structure
SMILES: N=C(O)CC1(O)C=C(Br)C(=O)C(Br)=C1
InChI: InChI=1S/C8H7Br2NO3/c9-4-1-8(14,3-6(11)12)2-5(10)7(4)13/h1-2,14H,3H2,(H2,11,12)
InChIKey: OPJJYFWUWHEWDE-UHFFFAOYSA-N
Reference
PubChem CID: 100324
CAS: 17194-81-9
LOTUS: LTS0018708
SuperNatural Ⅲ: SN0271679
NPASS: NPC247769
COCONUT: CNP0258852
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aplysina aerophoba | Aplysina | Aplysinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Aplysina | Aplysinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 324.956
TPSA？: 81.38
MolLogP？: 1.78317
Number of H-Donors: 3
Number of H-Acceptors: 3
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | ADMET | Activity | nan | None | 10.1016/j.bmc.2010.08.057 |
| None | NON-PROTEIN TARGET | IC50 | 1500.0 | nM | 10.1021/np960167z |
| None | NON-PROTEIN TARGET | IC50 | 2000.0 | nM | 10.1021/np960167z |
| None | NON-PROTEIN TARGET | IC50 | 3900.0 | nM | 10.1021/np960167z |
| None | NON-PROTEIN TARGET | IC50 | 4800.0 | nM | 10.1021/np960167z |
| None | NON-PROTEIN TARGET | IC50 | 5400.0 | nM | 10.1021/np960167z |
| None | NON-PROTEIN TARGET | IC50 | 10400.0 | nM | 10.1021/np960167z |
| None | NON-PROTEIN TARGET | IC50 | 11800.0 | nM | 10.1021/np960167z |
| None | NON-PROTEIN TARGET | IC50 | 15600.0 | nM | 10.1021/np960167z |
| None | NON-PROTEIN TARGET | IC50 | 15700.0 | nM | 10.1021/np960167z |
| None | NON-PROTEIN TARGET | IC50 | 26100.0 | nM | 10.1021/np960167z |
| None | NON-PROTEIN TARGET | IC50 | 31900.0 | nM | 10.1021/np960167z |
| None | NON-PROTEIN TARGET | IC50 | 46100.0 | nM | 10.1021/np960167z |
| None | NON-PROTEIN TARGET | IC50 | 58000.0 | nM | 10.1021/np960167z |
| None | NON-PROTEIN TARGET | IC50 | 74300.0 | nM | 10.1021/np960167z |