Shermilamine A; Debromo, N-de-Ac, Nω,Nω-di-Me, N-oxide
AlkaPlorer ID: AK313484
Synonym: Shermilamine E
IUPAC Name: N,N-dimethyl-2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethanamine oxide
Structure
SMILES: C[N+](C)([O-])CCC1=C2NC3=CC=CC=C3C3=CC=NC(=C32)C2=C1SCC(O)=N2
InChI: InChI=1S/C21H20N4O2S/c1-25(2,27)10-8-14-18-17-13(12-5-3-4-6-15(12)23-18)7-9-22-19(17)20-21(14)28-11-16(26)24-20/h3-7,9,23H,8,10-11H2,1-2H3,(H,24,26)
InChIKey: CPRFPOYNQSHGTH-UHFFFAOYSA-N
Reference
Three New Alkaloids from the Marine Tunicate <i>Cystodytes violatinctus</i>
PubChem CID: 10691915
CAS: 211311-09-0
LOTUS: LTS0177172
NPASS: NPC22587
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Cystodytes | Polycitoridae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
| Pentaceras australe | Pentaceras | Rutaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Cystodytes | Polycitoridae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 392.4840000000002
TPSA？: 80.57
MolLogP？: 4.769200000000004
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|