Aerothionin; Homologue, 2''ξ-hydroxy
AlkaPlorer ID: AK283403
Synonym: 11-Hydroxyhomoaerothionin, Caissarine C
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]-4-hydroxypentyl]-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)NCCCC(O)CNC(=O)C1=NOC3(C=C(Br)C(OC)=C(Br)C3O)C1)=NO2
InChI: InChI=1S/C25H28Br4N4O9/c1-39-18-12(26)6-24(20(35)16(18)28)8-14(32-41-24)22(37)30-5-3-4-11(34)10-31-23(38)15-9-25(42-33-15)7-13(27)19(40-2)17(29)21(25)36/h6-7,11,20-21,34-36H,3-5,8-10H2,1-2H3,(H,30,37)(H,31,38)
InChIKey: WSYCMOURQWTMJF-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aplysina caissara | Aplysina | Aplysinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 848.1340000000001
TPSA？: 180.53
MolLogP？: 2.2025
Number of H-Donors: 5
Number of H-Acceptors: 11
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|