Irlbacholine
AlkaPlorer ID: AK302692
Synonym: 4,29-Dihydroxy-N,N,N,N',N',N'-hexamethyl-3,5,28,30-tetraoxa-4,29-diphosphadotriacontane-1,32-diaminium bis(inner salt), 4,29-dioxide, SP 19502
IUPAC Name: 22-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydocosyl 2-(trimethylazaniumyl)ethyl phosphate
Structure
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChI: InChI=1S/C32H70N2O8P2/c1-33(2,3)27-31-41-43(35,36)39-29-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-30-40-44(37,38)42-32-28-34(4,5)6/h7-32H2,1-6H3
InChIKey: PUNFUIMDUBRENC-UHFFFAOYSA-N
Reference
PubChem CID: 177983
CAS: 156832-61-0
LOTUS: LTS0056491
SuperNatural Ⅲ: SN0295540
NPASS: NPC63804
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Irlbachia | Gentianaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Gentiana crassicaulis | Gentiana | Gentianaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Anthocleista | Gentianaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 672.8660000000004
TPSA？: 117.18000000000002
MolLogP？: 7.204000000000009
Number of H-Donors: 0
Number of H-Acceptors: 8
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Aspergillus fumigatus | Aspergillus fumigatus | MIC | 0.08 | ug.mL-1 | 10.1021/np980425n |
| Aspergillus fumigatus | Aspergillus fumigatus | MIC | 1.25 | ug.mL-1 | 10.1021/acs.jnatprod.0c00584 |
| Candida albicans | Candida albicans | MIC | 1.0 | ug.mL-1 | 10.1021/np980425n |
| Candida albicans | Candida albicans | MIC | 1.25 | ug.mL-1 | 10.1021/np980425n |
| Candida albicans | Candida albicans | MIC | 10.0 | ug.mL-1 | 10.1021/acs.jnatprod.0c00584 |
| Cryptococcus neoformans | Cryptococcus neoformans | MIC | 0.04 | ug.mL-1 | 10.1021/np980425n |
| Cryptococcus neoformans | Cryptococcus neoformans | MIC | 0.5 | ug.mL-1 | 10.1021/np980425n |
| Cryptococcus neoformans | Cryptococcus neoformans | MIC | 0.63 | ug.mL-1 | 10.1021/acs.jnatprod.0c00584 |
| Nakaseomyces glabratus | Nakaseomyces glabratus | MIC | 5.0 | ug.mL-1 | 10.1021/acs.jnatprod.0c00584 |