Aplysinellin A
AlkaPlorer ID: AK289002
Synonym: None
IUPAC Name: None
Structure
SMILES: O=C(NCCSSCCNC(=O)/C(CC1=CC(Br)=C(O)C(C2=CC(/C=C(/OS(=O)(=O)O)C(=O)O)=CC(Br)=C2O)=C1)=N/O)/C(CC1=CC=C(O)C(Br)=C1)=N\O
InChI: InChI=1S/C31H29Br3N4O13S3/c32-20-9-15(1-2-25(20)39)12-23(37-46)29(42)35-3-5-52-53-6-4-36-30(43)24(38-47)13-16-7-18(27(40)21(33)10-16)19-8-17(11-22(34)28(19)41)14-26(31(44)45)51-54(48,49)50/h1-2,7-11,14,39-41,46-47H,3-6,12-13H2,(H,35,42)(H,36,43)(H,44,45)(H,48,49,50)/b26-14+,37-23-,38-24+
InChIKey: IHHPQAJXYGEKKS-ZZDASLOQSA-N
Reference
CAS: 325155-76-8
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aplysinella rhax | Aplysinella | Aplysinellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1001.5010000000002
TPSA？: 284.97
MolLogP？: 5.062200000000005
Number of H-Donors: 9
Number of H-Acceptors: 15
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|