(+)-agelasine D
AlkaPlorer ID: AK003464
Synonym: None
IUPAC Name: 7-[(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methylpurin-9-ium-6-amine;chloride
Structure
SMILES: C/C(=C\CN1C=[N+](C2=NC=NC(=C21)N)C)/CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CCCC4(C)C)C.[Cl-]
InChI: InChI=1S/C26H40N5.ClH/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)8-10-20-19(2)9-11-21-25(3,4)13-7-14-26(20,21)5;/h12,16-17,20-21H,2,7-11,13-15H2,1,3-6H3,(H2,27,28,29);1H/q+1;/p-1/b18-12+;/t20-,21-,26+;/m0./s1
InChIKey: VKMLEXNPDUMVEC-MGBJCNELSA-M
Reference
PubChem CID: 11775481
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Agelas nakamurai | Agelas | Agelasidae | Agelasida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 458.0940000000004
TPSA？: 60.61
MolLogP？: 2.367300000000001
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacteroides fragilis | Bacteroides fragilis | MIC | 16.0 | ug.mL-1 | 10.1021/np050424c |
| Bacteroides thetaiotaomicron | Bacteroides thetaiotaomicron | MIC | 8.0 | ug.mL-1 | 10.1021/np050424c |
| Enterococcus faecalis | Enterococcus faecalis | MIC | 8.0 | ug.mL-1 | 10.1021/np050424c |
| Escherichia coli | Escherichia coli | MIC | 8.0 | ug.mL-1 | 10.1021/np050424c |
| Homo sapiens | ACHN | IC50 | 24970.0 | nM | 10.1021/np050424c |
| Homo sapiens | U-937/GTB | IC50 | 5590.0 | nM | 10.1021/np050424c |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | Inhibition | 92.0 | % | 10.1021/np050424c |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 6.25 | ug.mL-1 | 10.1021/np050424c |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | 16.0 | ug.mL-1 | 10.1021/np050424c |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 1.0 | ug.mL-1 | 10.1021/np050424c |
| Streptococcus pyogenes | Streptococcus pyogenes | MIC | 2.0 | ug.mL-1 | 10.1021/np050424c |
| None | NON-PROTEIN TARGET | IC50 | 3700.0 | nM | 10.1021/np050424c |
| None | NON-PROTEIN TARGET | IC50 | 4680.0 | nM | 10.1021/np050424c |