Isobatzelline A; De(methylthio)
AlkaPlorer ID: AK009408
Synonym: Isobatzelline C
IUPAC Name: 10-amino-9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
Structure
SMILES: CN1C=C2CCN=C3C(Cl)=C(N)C(=O)C1=C32
InChI: InChI=1S/C11H10ClN3O/c1-15-4-5-2-3-14-9-6(5)10(15)11(16)8(13)7(9)12/h4H,2-3,13H2,1H3
InChIKey: QNUUYJZICNRMSA-UHFFFAOYSA-N
Reference
Batzelline D and Isobatzelline E from the Indopacific Sponge <i>Zyzzya </i><i>f</i><i>uliginosa</i>
PubChem CID: 3756
CAS: 133401-03-3
LOTUS: LTS0143167
SuperNatural Ⅲ: SN0310456
NPASS: NPC102664
COCONUT: CNP0103223
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Zyzzya | None | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
| Zyzzya fuliginosa | Zyzzya | None | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 235.674
TPSA？: 60.38
MolLogP？: 0.9757
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | Activity | nan | None | 10.1021/np010581l |
| None | Unchecked | IC50 | 200.0 | nM | 10.1021/np010581l |