Aerophobin 1
AlkaPlorer ID: AK060936
Synonym: None
IUPAC Name: (5R,6S)-7,9-dibromo-6-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Structure
SMILES: COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCC1=CN=CN1)=NO2
InChI: InChI=1S/C15H16Br2N4O4/c1-24-12-9(16)4-15(13(22)11(12)17)5-10(21-25-15)14(23)19-3-2-8-6-18-7-20-8/h4,6-7,13,22H,2-3,5H2,1H3,(H,18,20)(H,19,23)/t13-,15+/m1/s1
InChIKey: MDUQIEXQKMPARD-HIFRSBDPSA-N
Reference
Clavatadines C−E, Guanidine Alkaloids from the Australian Sponge <i>Suberea clavata</i>
PubChem CID: 14484009
LOTUS: LTS0126214
NPASS: NPC201900
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Suberea clavata | Suberea | Aplysinellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 476.1250000000002
TPSA？: 108.83
MolLogP？: 1.4897
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | ID50 | 21.53 | ug ml-1 | 10.1021/np020275n |
| Homo sapiens | Coagulation factor IX | Inhibition | 5.0 | % | 10.1021/np8008013 |
| Homo sapiens | Coagulation factor XI | Inhibition | 59.0 | % | 10.1021/np8008013 |
| Homo sapiens | K562 | ID50 | 24.11 | ug ml-1 | 10.1021/np020275n |