Glucoiberverin
PubChem CID: 9548637
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Glucoiberverin, glucoiberverin(1-), 3-(methylthio)propyl-glucosinolate, 3-(methylsulfanyl)propyl-glucosinolate, Q27106759 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | CSCCC/C=NOS=O)=O)[O-]))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-[4-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C11H20NO9S3- |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | ZCZCVJVUJGULMO-BZVDQRPCSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | glucoiberverin |
| Esol Class | Very soluble |
| Functional Groups | C/C(=NOS(=O)(=O)[O-])S[C@@H](C)OC, CO, CSC |
| Compound Name | Glucoiberverin |
| Kingdom | Organic compounds |
| Exact Mass | 406.03 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 406.03 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 406.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7+/t6-,8-,9+,10-,11+/m1/s1 |
| Smiles | CSCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Alkylglucosinolates |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279