(-)-Dioxibrassinin
PubChem CID: 11807698
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| Compound Synonyms | (-)-Dioxibrassinin, Dioxibrassinin, methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate, N-[(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide, dioxy-brassinin, methyl N-((3-hydroxy-2-oxo-1H-indol-3-yl)methyl)carbamodithioate, N-((2,3-Dihydroxy-3H-indol-3-yl)methyl)(methylsulfanyl)carboimidothioate, N-((2,3-Dihydroxy-3H-indol-3-yl)methyl)(methylsulphanyl)carboimidothioate, N-[(2,3-Dihydroxy-3H-indol-3-yl)methyl](methylsulfanyl)carboimidothioate, N-[(2,3-Dihydroxy-3H-indol-3-yl)methyl](methylsulphanyl)carboimidothioate, N-((2,3-Dihydroxy-3H-indol-3-yl)methyl)(methylsulphanyl)carboimidothioic acid, N-((3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)methyl)(methylsulfanyl)carbothioamide, N-[(2,3-Dihydroxy-3H-indol-3-yl)methyl](methylsulphanyl)carboimidothioic acid, SCHEMBL16377153, CHEBI:173897 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Simple oxindole alkaloids |
| Deep Smiles | CSC=S)NCCO)C=O)Ncc5cccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Alkaloid from cabbage inoculated with Pseudomonas cichorii. (-)-Dioxibrassinin is found in cauliflower and brassicas. |
| Scaffold Graph Node Level | OC1CC2CCCCC2N1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12N2O2S2 |
| Scaffold Graph Node Bond Level | O=C1Cc2ccccc2N1 |
| Inchi Key | DXLDPLVGKCAHPY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (-)-Dioxibrassinin, Dioxibrassinin, N-[(2,3-Dihydroxy-3H-indol-3-yl)methyl](methylsulfanyl)carboimidothioate, N-[(2,3-Dihydroxy-3H-indol-3-yl)methyl](methylsulphanyl)carboimidothioate, N-[(2,3-Dihydroxy-3H-indol-3-yl)methyl](methylsulphanyl)carboimidothioic acid, (-)-dioxibrassinin, dioxibrassinin |
| Esol Class | Soluble |
| Functional Groups | CNC(=S)SC, CO, cNC(C)=O |
| Compound Name | (-)-Dioxibrassinin |
| Kingdom | Organic compounds |
| Exact Mass | 268.034 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.034 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.4 |
| 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/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14) |
| Smiles | CSC(=S)NCC1(C2=CC=CC=C2NC1=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta amino acids and derivatives |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all