Psammaplysin A
AlkaPlorer ID: AK035491
Synonym: None
IUPAC Name: (4S,5S)-N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
Structure
SMILES: COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOC1=C(Br)C=C(CCN)C=C1Br)[C@@H]2O
InChI: InChI=1S/C21H23Br4N3O6/c1-31-17-14(24)9-21(33-10-15(17)25)19(29)16(28-34-21)20(30)27-5-2-6-32-18-12(22)7-11(3-4-26)8-13(18)23/h7-8,10,19,29H,2-6,9,26H2,1H3,(H,27,30)/t19-,21-/m0/s1
InChIKey: XVHHFAJHWSIGJS-FPOVZHCZSA-N
Reference
Recent research in marine natural products from the Red Sea
PubChem CID: 44593641
LOTUS: LTS0203392
SuperNatural Ⅲ: SN0441040-02
NPASS: NPC8093
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pseudoceratina arabica | Pseudoceratina | Pseudoceratinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 733.046
TPSA？: 124.63
MolLogP？: 3.9508000000000014
Number of H-Donors: 3
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | Activity | nan | None | 10.1021/np8002113 |
| Homo sapiens | HCT-116 | IC50 | 6.0 | ug.mL-1 | 10.1021/np50084a021 |
| Homo sapiens | HCT-116 | IC50 | 8500.0 | nM | 10.1016/j.ejmech.2021.113491 |
| Homo sapiens | HeLa | IC50 | 8500.0 | nM | 10.1016/j.ejmech.2021.113491 |
| Homo sapiens | MDA-MB-231 | IC50 | 3900.0 | nM | 10.1016/j.ejmech.2021.113491 |
| Klebsiella pneumoniae | Klebsiella pneumoniae | IZ | 3.0 | mm | 10.1021/np8002113 |