epi-agelasine C
AlkaPlorer ID: AK004266
Synonym: None
IUPAC Name: 7-[(E)-5-[(1R,2S,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methylpurin-9-ium-6-amine;chloride
Structure
SMILES: C[C@H]1CC[C@@H]2C(=CCCC2(C)C)[C@]1(C)CC/C(=C/CN3C=[N+](C4=NC=NC(=C43)N)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)11-14-26(5)19(2)9-10-20-21(26)8-7-13-25(20,3)4;/h8,12,16-17,19-20H,7,9-11,13-15H2,1-6H3,(H2,27,28,29);1H/q+1;/p-1/b18-12+;/t19-,20+,26+;/m0./s1
InChIKey: SUMZWYHGRZRMBQ-YIQWSMIASA-M
Reference
PubChem CID: 45266433
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Agelas mauritiana | Agelas | Agelasidae | Agelasida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 458.09400000000016
TPSA？: 60.61
MolLogP？: 2.3673
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Anagnostidinema amphibium | Anagnostidinema amphibium | Activity | None | None | 10.1021/np960745b |
| Bacillus subtilis | Bacillus subtilis | Activity | None | None | 10.1021/np960745b |
| Brachiomonas submarina | Brachiomonas submarina | Activity | None | None | 10.1021/np960745b |
| Escherichia coli | Escherichia coli | Activity | None | None | 10.1021/np960745b |
| Prorocentrum micans | Prorocentrum micans | Activity | None | None | 10.1021/np960745b |
| Salinivibrio costicola | Salinivibrio costicola | Activity | None | None | 10.1021/np960745b |
| Skeletonema costatum | Skeletonema costatum | Activity | None | None | 10.1021/np960745b |
| Staphylococcus aureus | Staphylococcus aureus | Activity | None | None | 10.1021/np960745b |
| Ulva | Ulva | Activity | None | None | 10.1021/np960745b |