Gluconapoleiferin
PubChem CID: 5281136
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| Compound Synonyms | Gluconapoleiferin, 19764-03-5, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S)-3-hydroxy-N-sulfooxyhex-5-enimidothioate, 2-Hydroxy-4-pentenyl glucosinolate, DTXSID20941527, Gluconapoleiferin (2-Hydroxy-4-enyl-GS), NS00094465, C08416, 1-S-[3-Hydroxy-N-(sulfooxy)hex-5-enimidoyl]-1-thiohexopyranose |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | C=CC[C@@H]CC=NOS=O)=O)O))))S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S)-3-hydroxy-N-sulfooxyhex-5-enimidothioate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H21NO10S2 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | ZEGLQSKFSKZGRO-RELRXRRDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | gluconapoleiferin |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC(=NOS(=O)(=O)O)S[C@@H](C)OC, CO |
| Compound Name | Gluconapoleiferin |
| Exact Mass | 403.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 403.061 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 403.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1 |
| Smiles | C=CC[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788172363130