Brassitin
AlkaPlorer ID: AK049757
Synonym: S-Methyl 1H-indol-3-ylmethylcarbamothioate
IUPAC Name: S-methyl N-(1H-indol-3-ylmethyl)carbamothioate
Structure
SMILES: CSC(O)=NCC1=CNC2=CC=CC=C12
InChI: InChI=1S/C11H12N2OS/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
InChIKey: GHGDPZHQDKPWOJ-UHFFFAOYSA-N
Reference
Antifungal compounds from Dioscorea batatas inoculated with Pseudomonas cichorii
PubChem CID: 10036413
CAS: 113866-42-5
LOTUS: LTS0231804
COCONUT: CNP0127545
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pseudomonas cichorii | Pseudomonas | Pseudomonadaceae | Pseudomonadales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
| Raphanus sativus | Raphanus | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 220.29700000000005
TPSA？: 48.38
MolLogP？: 2.9449000000000014
Number of H-Donors: 2
Number of H-Acceptors: 2
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Indoleamine 2,3-dioxygenase | Ki | nan | None | 10.1021/jm0508888 |
| None | Unchecked | Activity | 2146.0 | mU/mg | 10.1016/j.bmc.2007.06.040 |