Agelastatin D
AlkaPlorer ID: AK066038
Synonym: None
IUPAC Name: (1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
Structure
SMILES: O=C1N[C@H]2[C@@H]3NC(=O)C4=CC=C(Br)N4[C@@H]3C[C@@]2(O)N1
InChI: InChI=1S/C11H11BrN4O3/c12-6-2-1-4-9(17)13-7-5(16(4)6)3-11(19)8(7)14-10(18)15-11/h1-2,5,7-8,19H,3H2,(H,13,17)(H2,14,15,18)/t5-,7-,8+,11+/m1/s1
InChIKey: AMKORUFKJJIBRU-GIDNPQMSSA-N
Reference
Agelastatin E, Agelastatin F, and Benzosceptrin C from the Marine Sponge <i>Agelas dendromorpha</i>
PubChem CID: 177418
LOTUS: LTS0192279
SuperNatural Ⅲ: SN0009504-01
NPASS: NPC46022
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Cymbastela | Axinellidae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 327.13800000000003
TPSA？: 95.39
MolLogP？: -0.3226000000000001
Number of H-Donors: 4
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Artemia franciscana | Artemia franciscana | LC50 | 1.7 | ppm | 10.1021/np9703813 |
| Diabrotica undecimpunctata | Diabrotica undecimpunctata | LC50 | 32.0 | ug.mL-1 | 10.1021/np9703813 |
| Diabrotica undecimpunctata | Diabrotica undecimpunctata | LC50 | 37.0 | ug.mL-1 | 10.1021/np9703813 |
| Homo sapiens | HeLa | EC50 | 13700.0 | nM | 10.1021/jm4016922 |
| Homo sapiens | KB | Activity | nan | None | 10.1021/np900539j |
| Spodoptera exigua | Spodoptera exigua | LC50 | 20.3 | ug.mL-1 | 10.1021/np9703813 |
| Spodoptera exigua | Spodoptera exigua | LC50 | 26.0 | ug.mL-1 | 10.1021/np9703813 |
| None | NON-PROTEIN TARGET | EC50 | 13200.0 | nM | 10.1021/jm4016922 |
| None | NON-PROTEIN TARGET | EC50 | 29000.0 | nM | 10.1021/jm4016922 |
| None | NON-PROTEIN TARGET | EC50 | 91100.0 | nM | 10.1021/jm4016922 |