(S)-Spirobrassinin
PubChem CID: 6424827
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| Compound Synonyms | (S)-Spirobrassinin, SCHEMBL16377158, CHEBI:177540, FUHQSEOSBHASCH-UHFFFAOYSA-N, Spiro[2,3-dihydroindol-3,5'-2'-thiazoline], 2'-methylthio-2-oxo-, 2'-methylsulanylspiro[1H-indole-3,5'-4H-1,3-thiazole]-2-one, spiro[3H-indole-3,5'(4'H)-thiazol]-2-ol, 2'-(methylthio)-, 5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-one |
|---|---|
| Topological Polar Surface Area | 92.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | (s)-spirobrassinin is a member of the class of compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole (s)-spirobrassinin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (s)-spirobrassinin can be found in brassicas, which makes (s)-spirobrassinin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2'-methylsulfanylspiro[1H-indole-3,5'-4H-1,3-thiazole]-2-one |
| Nih Violation | False |
| Class | Indoles and derivatives |
| Xlogp | 1.8 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Indolines |
| Molecular Formula | C11H10N2OS2 |
| Inchi Key | FUHQSEOSBHASCH-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 2'-(Methylthio)spiro[3H-indole-3,5'(4'H)thiazol]-2(1H)-one, 9CI, 5'-(Methylsulphanyl)-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-ol, Cyclobranol (24-methylcycloartenol) acetate |
| Compound Name | (S)-Spirobrassinin |
| Kingdom | Organic compounds |
| Exact Mass | 250.023 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 250.023 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C11H10N2OS2/c1-15-10-12-6-11(16-10)7-4-2-3-5-8(7)13-9(11)14/h2-5H,6H2,1H3,(H,13,14) |
| Smiles | CSC1=NCC2(S1)C3=CC=CC=C3NC2=O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Indolines |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all