Cyclobrassinin sulfoxide
PubChem CID: 14585498
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| Compound Synonyms | Cyclobrassinin sulfoxide, DTXSID301201957, 128722-96-3, 4,9-Dihydro-2-(methylsulfinyl)-1,3-thiazino[6,5-b]indole, 4,9-Dihydro-2-(methylsulfinyl)-1,3-thiazino[6,5-b]indole, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CS=O)C=NCccS6)[nH]cc5cccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Isolated from leaves of brown mustard Brassica juncea (Cruciferae). Cyclobrassinin sulfoxide is found in brassicas. |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1SCNCC12 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylsulfinyl-4,9-dihydro-[1,3]thiazino[6,5-b]indole |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10N2OS2 |
| Scaffold Graph Node Bond Level | C1=NCc2c([nH]c3ccccc23)S1 |
| Inchi Key | YUXKTUVIOWXKPA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 4,9-Dihydro-2-(methylsulfinyl)-1,3-thiazino[6,5-b]indole, 9CI, Cyclobrassinin sulfoxide, Cyclobrassinin sulphoxide, 4,9-dihydro-2-(Methylsulfinyl)-1,3-thiazino[6,5-b]indole, 9ci, 2-Methanesulphinyl-4H,9H-[1,3]thiazino[6,5-b]indole, cyclobrassinin sulphoxide |
| Esol Class | Soluble |
| Functional Groups | cSC(=NC)S(C)=O, c[nH]c |
| Compound Name | Cyclobrassinin sulfoxide |
| Kingdom | Organic compounds |
| Exact Mass | 250.023 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.023 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H10N2OS2/c1-16(14)11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3 |
| Smiles | CS(=O)C1=NCC2=C(S1)NC3=CC=CC=C23 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-alkylindoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145