Agelastatin C
AlkaPlorer ID: AK008652
Synonym: ''
IUPAC Name: (1R,9R,10R,14S)-3-bromo-10,14-dihydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
Structure
SMILES: CN1C(O)=N[C@@]2(O)[C@@H]3NC(=O)C4=CC=C(Br)N4[C@@H]3C[C@@]12O
InChI: InChI=1S/C12H13BrN4O4/c1-16-10(19)15-12(21)8-6(4-11(12,16)20)17-5(9(18)14-8)2-3-7(17)13/h2-3,6,8,20-21H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,11+,12-/m1/s1
InChIKey: FTXCKDLRLVUKQU-RMEKTUJTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Cymbastela | Axinellidae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 357.16400000000004
TPSA？: 110.32
MolLogP？: -0.4559999999999997
Number of H-Donors: 4
Number of H-Acceptors: 6
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Artemia franciscana | Artemia franciscana | LC50 | 220.0 | ppm | 10.1021/np9703813 |
| Homo sapiens | HeLa | EC50 | 7630.0 | nM | 10.1021/jm4016922 |
| None | NON-PROTEIN TARGET | EC50 | 4070.0 | nM | 10.1021/jm4016922 |
| None | NON-PROTEIN TARGET | EC50 | 10000.0 | nM | 10.1021/jm4016922 |
| None | NON-PROTEIN TARGET | EC50 | 84600.0 | nM | 10.1021/jm4016922 |