1-S-[(1Z)-3-phenyl-N-(sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose
PubChem CID: 5464032
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Gluconasturtiin, 1-S-[(1Z)-3-phenyl-N-(sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-phenyl-N-sulfooxypropanimidothioate, 499-30-9, 2-Phenylethyl glucosinolate, CHEMBL3140279, CHEBI:79347, HY-N10349, CS-0432634, Q412097, 1-S-((1E)-3-Phenyl-N-(sulfooxy)propanimidoyl)-1-thio-beta-D-glucopyranose |
|---|---|
| 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(CCC1CCCCC1)CC1CCCCC1 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | OC[C@H]O[C@@H]S/C=NOS=O)=O)O))))/CCcccccc6))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | NC(CCC1CCCCC1)SC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-phenyl-N-sulfooxypropanimidothioate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H21NO9S2 |
| Scaffold Graph Node Bond Level | N=C(CCc1ccccc1)SC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKIJIGYDFNXSET-OOMJLXHVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -0.773 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.793 |
| Synonyms | 2-phenylethyl-glucosinolate, 2-phenylethylglucosinolate |
| Esol Class | Soluble |
| Functional Groups | C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC, CO |
| Compound Name | 1-S-[(1Z)-3-phenyl-N-(sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 423.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 423.066 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 423.5 |
| 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 | -2.152327444444445 |
| Inchi | InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1 |
| Smiles | C1=CC=C(C=C1)CC/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](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 Armoracia Rusticana (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all