(2S)-2-amino-3-[3,5-dibromo-4-(3-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]propanoic acid
AlkaPlorer ID: AK016580
Synonym: None
IUPAC Name: (2S)-2-amino-3-[3,5-dibromo-4-[3-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]propanoic acid
Structure
SMILES: COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOC1=C(Br)C=C(C[C@H](N)C(=O)O)C=C1Br)=NO2
InChI: InChI=1S/C22H23Br4N3O7/c1-34-18-13(25)8-22(19(30)16(18)26)9-15(29-36-22)20(31)28-3-2-4-35-17-11(23)5-10(6-12(17)24)7-14(27)21(32)33/h5-6,8,14,19,30H,2-4,7,9,27H2,1H3,(H,28,31)(H,32,33)/t14-,19-,22+/m0/s1
InChIKey: RPGUXLHCNCEFRX-OSGPJOMKSA-N
Reference
Bromotyrosine-derived metabolites from the spongeAiolochroia crassa
PubChem CID: 10818923
LOTUS: LTS0009783
SuperNatural Ⅲ: SN0331557-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aiolochroia crassa | Aiolochroia | Aplysinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 761.056
TPSA？: 152.69999999999996
MolLogP？: 3.4724000000000013
Number of H-Donors: 4
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Electrophorus electricus | Acetylcholinesterase | IC50 | 19900.0 | nM | 10.1021/acs.jnatprod.2c00595 |
| Equus caballus | Cholinesterase | IC50 | 100000.0 | nM | 10.1021/acs.jnatprod.2c00595 |
| None | Unchecked | Ratio IC50 | 5.0 | None | 10.1021/acs.jnatprod.2c00595 |