Cyclobrassinin
AlkaPlorer ID: AK032788
Synonym: 4,9-Dihydro-2-(methylthio)-1,3-thiazino[6,5-b]indole
IUPAC Name: 2-methylsulfanyl-4,9-dihydro-[1,3]thiazino[6,5-b]indole
Structure
SMILES: CSC1=NCC2=C(NC3=C2C=CC=C3)S1
InChI: InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3
InChIKey: MVMVWNMQGBYIDM-UHFFFAOYSA-N
Reference
PubChem CID: 184579
CAS: 105748-58-1
LOTUS: LTS0248230
NPASS: NPC148592
COCONUT: CNP0181943
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pseudomonas cichorii | Pseudomonas | Pseudomonadaceae | Pseudomonadales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 234.349
TPSA？: 28.15
MolLogP？: 3.4926000000000013
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 70300.0 | nM | 10.1016/j.bmc.2013.08.020 |
| Homo sapiens | A549 | Ratio IC50 | 0.8 | None | 10.1016/j.bmc.2013.08.020 |
| Homo sapiens | CCRF-CEM | IC50 | 26200.0 | nM | 10.1016/j.bmc.2013.08.020 |
| Homo sapiens | CCRF-CEM | Ratio IC50 | 2.2 | None | 10.1016/j.bmc.2013.08.020 |
| Homo sapiens | HeLa | IC50 | 57200.0 | nM | 10.1016/j.bmc.2013.08.020 |
| Homo sapiens | HeLa | Ratio IC50 | 1.0 | None | 10.1016/j.bmc.2013.08.020 |
| Homo sapiens | HUVEC | IC50 | 57900.0 | nM | 10.1016/j.bmc.2013.08.020 |
| Homo sapiens | Jurkat | IC50 | 29500.0 | nM | 10.1016/j.bmc.2013.08.020 |
| Homo sapiens | Jurkat | Ratio IC50 | 1.9 | None | 10.1016/j.bmc.2013.08.020 |
| Homo sapiens | MCF7 | IC50 | 72000.0 | nM | 10.1016/j.bmc.2013.08.020 |
| Homo sapiens | MCF7 | Ratio IC50 | 0.8 | None | 10.1016/j.bmc.2013.08.020 |
| Homo sapiens | MDA-MB-231 | IC50 | 48300.0 | nM | 10.1016/j.bmc.2013.08.020 |
| None | Unchecked | Ratio IC50 | 1.2 | None | 10.1016/j.bmc.2013.08.020 |