Ageline B
AlkaPlorer ID: AK001970
Synonym: None
IUPAC Name: [(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 1H-pyrrole-2-carboxylate;chloride
Structure
SMILES: C[C@H]1CC[C@@]2([C@H]([C@]1(C)CC/C(=C/CN3C=[N+](C4=NC=NC(=C43)N)C)/C)CCC=C2COC(=O)C5=CC=CN5)C.[Cl-]
InChI: InChI=1S/C31H42N6O2.ClH/c1-21(13-17-37-20-36(5)28-26(37)27(32)34-19-35-28)11-14-30(3)22(2)12-15-31(4)23(8-6-10-25(30)31)18-39-29(38)24-9-7-16-33-24;/h7-9,13,16,19-20,22,25H,6,10-12,14-15,17-18H2,1-5H3,(H2-,32,33,34,35,38);1H/b21-13+;/t22-,25-,30+,31-;/m0./s1
InChIKey: RACHZHDKVSXFEB-FOJJAWQWSA-N
Reference
PubChem CID: 10325639
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Agelas nakamurai | Agelas | Agelasidae | Agelasida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 567.1780000000003
TPSA？: 102.69999999999999
MolLogP？: 2.5325000000000024
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Aspergillus niger | Aspergillus niger | Activity | nan | None | 10.1021/np970454i |
| Homo sapiens | Protein-tyrosine phosphatase 1B | IC50 | 24000.0 | nM | 10.1021/acs.jnatprod.5b00375 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | IZ | 9.0 | mm | 10.1021/acs.jnatprod.5b00375 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | IZ | 12.0 | mm | 10.1021/acs.jnatprod.5b00375 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | Activity | nan | None | 10.1021/np970454i |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | Activity | nan | None | 10.1021/np970454i |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/np970454i |
| None | NON-PROTEIN TARGET | IC50 | 50000.0 | nM | 10.1021/acs.jnatprod.5b00375 |