Monobromosceptrin
AlkaPlorer ID: AK000657
Synonym: None
IUPAC Name: N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride
Structure
SMILES: C1=CNC(=C1)C(=O)NC[C@@H]2[C@H]([C@@H]([C@H]2C3=CN=C(N3)N)C4=CN=C(N4)N)CNC(=O)C5=CC(=CN5)Br.Cl.Cl
InChI: InChI=1S/C22H25BrN10O2.2ClH/c23-10-4-14(27-5-10)20(35)29-7-12-11(6-28-19(34)13-2-1-3-26-13)17(15-8-30-21(24)32-15)18(12)16-9-31-22(25)33-16;;/h1-5,8-9,11-12,17-18,26-27H,6-7H2,(H,28,34)(H,29,35)(H3,24,30,32)(H3,25,31,33);2*1H/t11-,12-,17-,18-;;/m1../s1
InChIKey: KFAZHVDFPNXCNB-WUYIMCQSSA-N
Reference
Debromosceptrin, an Alkaloid from the Caribbean Sponge <i>Agelas conifera</i>
PubChem CID: 44584044
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Agelas conifera | Agelas | Agelasidae | Agelasida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 614.3360000000002
TPSA？: 199.17999999999998
MolLogP？: 2.5328999999999997
Number of H-Donors: 8
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Human immunodeficiency virus | Human immunodeficiency virus | Activity | nan | None | 10.1021/np980129a |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | Activity | 35.0 | % | 10.1021/np980129a |