Brassicanal C
PubChem CID: 11954907
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| Compound Synonyms | Brassicanal C, (-)-Brassicanal C, methyl 3-formyl-1H-indole-2-sulfinate, Methyl 3-formyl-1H-indole-2-sulfinate, 9CI, 137761-23-0, SCHEMBL25361027, CHEBI:184535, methyl 3-ormyl-1H-indole-2-sulinate, Methyl 3-formyl-1H-indole-2-sulphinate, Methyl 3-formyl-1H-indole-2-sulfinic acid, Methyl 3-formyl-1H-indole-2-sulphinic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | COS=O)c[nH]ccc5C=O)))cccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Alkaloid from Brassica oleracea (cabbage) inoculated with Pseudomonas cichorii. Brassicanal C is found in cauliflower and brassicas. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-formyl-1H-indole-2-sulfinate |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H9NO3S |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | OWWULYVDNVCJLP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | (-)-Brassicanal C, Methyl 3-formyl-1H-indole-2-sulfinate, 9CI, Methyl 3-formyl-1H-indole-2-sulfinate, 9ci, Methyl 3-formyl-1H-indole-2-sulfinic acid, Methyl 3-formyl-1H-indole-2-sulphinate, Methyl 3-formyl-1H-indole-2-sulphinic acid, Brassicanal C, brassicanal c |
| Esol Class | Soluble |
| Functional Groups | cC=O, cS(=O)OC, c[nH]c |
| Compound Name | Brassicanal C |
| Kingdom | Organic compounds |
| Exact Mass | 223.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.03 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 223.25 |
| 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/C10H9NO3S/c1-14-15(13)10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3 |
| Smiles | COS(=O)C1=C(C2=CC=CC=C2N1)C=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all