skatole
AlkaPlorer ID: AK004397
Synonym: '3-methylindole', '', 'SKATOLE', 'MLS001332538', 'MLS001332537', '3-methyl-4,5-benzopyrrole', '3-Methylindole', 'skatole', 'Skatole', '3-METHYLINDOL', 'MLSMR', 'SMR000677925', 'beta-methylindole', 'Skatol'
IUPAC Name: 3-methyl-1H-indole
Structure
SMILES: CC1=CNC2=CC=CC=C12
InChI: InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
InChIKey: ZFRKQXVRDFCRJG-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Salvia divinorum | Salvia | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 131.17799999999997
TPSA？: 15.79
MolLogP？: 2.4763200000000003
Number of H-Donors: 1
Number of H-Acceptors: 0
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli K-12 | Beta-lactamase AmpC | Potency | 6309.6 | nM | None |
| Homo sapiens | Geminin | Potency | 2818.4 | nM | None |
| Homo sapiens | Parathyroid hormone receptor | Potency | 44668.4 | nM | None |
| Homo sapiens | Serine-protein kinase ATM | Potency | 35481.3 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 14715.7 | nM | None |
| Rattus norvegicus | Rattus norvegicus | Inhibition | nan | % | 10.1021/jm00214a015 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 19952.62 | nM | 10.6019/CHEMBL4651402 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 20000.0 | nM | 10.6019/CHEMBL4651402 |
| None | Unchecked | Ac50 | 0.631 | uM | None |
| None | Unchecked | Ac50 | 1.259 | uM | None |
| None | Unchecked | AC50 | 631.0 | nM | None |
| None | Unchecked | AC50 | 1258.9 | nM | None |
| None | Unchecked | Potency | 2818.4 | nM | None |