Aerothionin; Homologue
AlkaPlorer ID: AK283402
Synonym: Homoaerothionin
IUPAC Name: 7,9-dibromo-N-[5-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Structure
SMILES: COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NOC3(C=C(Br)C(OC)=C(Br)C3O)C1)=NO2
InChI: InChI=1S/C25H28Br4N4O8/c1-38-18-12(26)8-24(20(34)16(18)28)10-14(32-40-24)22(36)30-6-4-3-5-7-31-23(37)15-11-25(41-33-15)9-13(27)19(39-2)17(29)21(25)35/h8-9,20-21,34-35H,3-7,10-11H2,1-2H3,(H,30,36)(H,31,37)
InChIKey: UXPNMQCEVMBCIR-UHFFFAOYSA-N
Reference
Cytotoxic Dibromotyrosine‐Derived Metabolites from the Sponge Aplysina gerardogreeni.
PubChem CID: 324100
CAS: 34232-66-1
LOTUS: LTS0161211
COCONUT: CNP0347609.3
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aplysina aerophoba | Aplysina | Aplysinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | None | None | Tricladida | Rhabditophora | Platyhelminthes | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 832.1350000000002
TPSA？: 160.29999999999998
MolLogP？: 3.231700000000002
Number of H-Donors: 4
Number of H-Acceptors: 10
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|