Glucocapparin
PubChem CID: 21600408
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Glucocapparin, 1-S-[(1Z)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose, Methyl glucosinolate, CHEBI:79328, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxyethanimidothioate |
|---|---|
| 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 | OC[C@H]O[C@@H]S/C=NOS=O)=O)O))))/C)))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | 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-sulfooxyethanimidothioate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO9S2 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | UBTOEGCOMHAXGV-VECAIYLJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | glucocapparin, glucocapparine, methyl glucosinolate, methylglucosinolate |
| Esol Class | Very soluble |
| Functional Groups | C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC, CO |
| Compound Name | Glucocapparin |
| Exact Mass | 333.019 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.019 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 333.3 |
| 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 |
| Inchi | InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3-/t4-,5-,6+,7-,8+/m1/s1 |
| Smiles | C/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 |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Decidua (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Capparis Zeylanica (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Cleome Gynandra (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Cleome Viscosa (Plant) Rel Props:Reference:ISBN:9788172363130 - 6. Outgoing r'ship
FOUND_INto/from Crateva Nurvala (Plant) Rel Props:Reference:ISBN:9788172363130 - 7. Outgoing r'ship
FOUND_INto/from Crateva Religiosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362133 - 8. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:ISBN:9788172362300