134029-41-7
AlkaPlorer ID: AK030060
Synonym: 'manzacidin C', '134107-38-3'
IUPAC Name: (4S,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
Structure
SMILES: C[C@]1(COC(=O)C2=CC(Br)=CN2)C[C@@H](C(=O)O)N=CN1
InChI: InChI=1S/C12H14BrN3O4/c1-12(3-9(10(17)18)15-6-16-12)5-20-11(19)8-2-7(13)4-14-8/h2,4,6,9,14H,3,5H2,1H3,(H,15,16)(H,17,18)/t9-,12+/m0/s1
InChIKey: GIJXHAABQHRBTG-JOYOIKCWSA-N
Reference
Novel bioactive bromopyrrole alkaloids from the Mediterranean sponge Axinella verrucosa
PubChem CID: 179267
LOTUS: LTS0173311
NPASS: NPC173339
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ptilometra australis | Ptilometra | Ptilometridae | Comatulida | Crinoidea | Echinodermata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 344.165
TPSA？: 103.78
MolLogP？: 1.1675
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | Activity | nan | None | 10.1021/np900539j |
| Homo sapiens | SH-SY5Y | Activity | 25.0 | % | 10.1021/acs.jnatprod.0c00223 |
| Homo sapiens | SH-SY5Y | Activity | nan | None | 10.1021/acs.jnatprod.0c00223 |
| Mus musculus | BV-2 | Activity | nan | None | 10.1021/acs.jnatprod.0c00223 |