2-Propenyl glucosinolate
PubChem CID: 5486549
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| Compound Synonyms | Myronate, 2-Propenyl glucosinolate, Myronic acid, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybut-3-enimidothioate, CHEBI:79317, 1-S-[(1Z)-N-(sulfooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose, SCHEMBL20129393, GTPL12456 |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | C=CC/C=N/OS=O)=O)O))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybut-3-enimidothioate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H17NO9S2 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHZOWSSBXJXFOR-GLVDENFASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -0.306 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.35 |
| Synonyms | 2-propenyl glucosinolate |
| Esol Class | Very soluble |
| Functional Groups | C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC, C=CC, CO |
| Compound Name | 2-Propenyl glucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.034 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.034 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 359.4 |
| 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 | -0.9320436000000005 |
| Inchi | InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1 |
| Smiles | C=CC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| 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 Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients