Benzyl glucosinolate
PubChem CID: 9573945
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Glucotropaeolin, Benzyl glucosinolate, {[(E)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CCCCC1 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | OCCOCS/C=N/OS=O)=O)O))))/Ccccccc6)))))))))CCC6O))O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress) and other crucifers. Glucotropaeolin is found in many foods, some of which are brassicas, horseradish, papaya, and white mustard. |
| Scaffold Graph Node Level | NC(CC1CCCCC1)SC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-phenyl-N-sulfooxyethanimidothioate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H19NO9S2 |
| Scaffold Graph Node Bond Level | N=C(Cc1ccccc1)SC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQGLQYQXUKHWPX-XNTDXEJSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -0.498 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.753 |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)benzenethanimidate], 9CI, Benzylglucosinolate, Glucotropaeolin, Glucotropeolin, Phenylmethyl glucosinolate, Tropaeolin, benzyl glucosinolate, benzyl-glucosinolate, benzylglucosinolate, glucotropaeolin, glucotropeolin |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)S/C(C)=N/OS(=O)(=O)O |
| Compound Name | Benzyl glucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 409.05 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.05 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 409.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9486848307692315 |
| Inchi | InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+ |
| Smiles | C1=CC=C(C=C1)C/C(=N\OS(=O)(=O)O)/SC2C(C(C(C(O2)CO)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Alliaria Petiolata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cleome Viscosa (Plant) Rel Props:Reference:ISBN:9788172363130 - 6. Outgoing r'ship
FOUND_INto/from Farsetia Aegyptia (Plant) Rel Props:Reference:ISBN:9788172360481 - 7. Outgoing r'ship
FOUND_INto/from Farsetia Jacquemontii (Plant) Rel Props:Reference:ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lepidium Didymum (Plant) Rel Props:Reference:ISBN:9788172362133 - 10. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lepidium Virginicum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12820228 - 12. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Salvadora Persica (Plant) Rel Props:Reference:ISBN:9788172361150 - 16. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:fooddb_chem_all