Hemibastadin 1
AlkaPlorer ID: AK300117
Synonym: None
IUPAC Name: (2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
Structure
SMILES: O/N=C(/CC1=CC=C(O)C(Br)=C1)C(O)=NCCC1=CC=C(O)C(Br)=C1
InChI: InChI=1S/C17H16Br2N2O4/c18-12-7-10(1-3-15(12)22)5-6-20-17(24)14(21-25)9-11-2-4-16(23)13(19)8-11/h1-4,7-8,22-23,25H,5-6,9H2,(H,20,24)/b21-14-
InChIKey: XEBJFQMMTPIWKF-STZFKDTASA-N
Reference
The Bastadins Revisited: New Chemistry From the Australian Marine Sponge Ianthella basta
PubChem CID: 15338206
CAS: 134981-79-6
LOTUS: LTS0165772
NPASS: NPC474091
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ianthella basta | Ianthella | Ianthellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 472.13300000000015
TPSA？: 105.64
MolLogP？: 4.194700000000003
Number of H-Donors: 4
Number of H-Acceptors: 5
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | Activity | nan | None | 10.1021/np960249n |
| Cryptococcus neoformans | Cryptococcus neoformans | Activity | nan | None | 10.1021/np960249n |
| Enterococcus faecalis | Enterococcus faecalis | MIC | 50.0 | ug | 10.1021/np960249n |
| Homo sapiens | Acyl coenzyme A:cholesterol acyltransferase 1 | Inhibition | nan | % | 10.1016/j.bmcl.2015.09.024 |
| Homo sapiens | Acyl coenzyme A:cholesterol acyltransferase 2 | Inhibition | nan | % | 10.1016/j.bmcl.2015.09.024 |
| Neisseria gonorrhoeae | Neisseria gonorrhoeae | MIC | 12.5 | ug | 10.1021/np960249n |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 1.56 | ug | 10.1021/np960249n |
| None | ADMET | Activity | nan | None | 10.1016/j.bmcl.2015.09.024 |
| None | Unchecked | Inhibition | 5.0 | % | 10.1016/j.bmcl.2015.09.024 |