Aplysinellin B
AlkaPlorer ID: AK030839
Synonym: None
IUPAC Name: 4,12,31-tribromo-11,32-dihydroxy-16,27-bis(hydroxyimino)-17,26-dioxo-3-sulfooxy-9-oxa-21,22-dithia-18,25-diazatetracyclo[27.3.1.12,6.110,14]pentatriaconta-1(32),2,4,6(35),7,10,12,14(34),29(33),30-decaene-8-carboxylic acid
Structure
SMILES: O=C(O)C1=CC2=CC(Br)=C(OS(=O)(=O)O)C(=C2)C2=CC(=CC(Br)=C2O)CC(=NO)C(=O)NCCSSCCNC(=O)C(=NO)CC2=CC(Br)=C(O)C(=C2)O1
InChI: InChI=1S/C31H27Br3N4O13S3/c32-19-7-14-5-17(26(19)39)18-6-15(9-21(34)28(18)51-54(47,48)49)13-25(31(43)44)50-24-12-16(8-20(33)27(24)40)11-23(38-46)30(42)36-2-4-53-52-3-1-35-29(41)22(10-14)37-45/h5-9,12-13,39-40,45-46H,1-4,10-11H2,(H,35,41)(H,36,42)(H,43,44)(H,47,48,49)
InChIKey: JGKORLZYLFOHAQ-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aplysinella rhax | Aplysinella | Aplysinellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 999.4849999999998
TPSA？: 273.97
MolLogP？: 5.111200000000004
Number of H-Donors: 8
Number of H-Acceptors: 15
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|