1-Methoxyisobrassinin
AlkaPlorer ID: AK006701
Synonym: None
IUPAC Name: methyl N-[(1-methoxyindol-2-yl)methyl]carbamodithioate
Structure
SMILES: CON1C2=CC=CC=C2C=C1CNC(=S)SC
InChI: InChI=1S/C12H14N2OS2/c1-15-14-10(8-13-12(16)17-2)7-9-5-3-4-6-11(9)14/h3-7H,8H2,1-2H3,(H,13,16)
InChIKey: NNEJHKNYIVHPTC-UHFFFAOYSA-N
Reference
PubChem CID: 11687608
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 266.39099999999996
TPSA？: 26.189999999999998
MolLogP？: 2.4372000000000007
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Plenodomus lingam | Plenodomus lingam | Drug metabolism | 5.0 | % | 10.1021/jf302038a |
| Plenodomus lingam | Plenodomus lingam | Drug metabolism | 37.0 | % | 10.1021/jf302038a |
| Plenodomus lingam | Plenodomus lingam | Drug recovery | 47.0 | % | 10.1021/jf302038a |
| Plenodomus lingam | Plenodomus lingam | GI | 7.0 | % | 10.1021/jf302038a |
| Plenodomus lingam | Plenodomus lingam | GI | 15.0 | % | 10.1021/jf302038a |
| Plenodomus lingam | Plenodomus lingam | GI | 34.0 | % | 10.1021/jf302038a |