2(R)-Hydroxy-2-phenylethyl glucosinolate
PubChem CID: 46173883
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| Compound Synonyms | Glucobarbarin, CHEBI:81001, 2(R)-Hydroxy-2-phenylethyl glucosinolate, C17274, Q27154964 |
|---|---|
| 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 | CC(CCC1CCCCC1)CC1CCCCC1 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | OC[C@H]O[C@@H]SC=NOS=O)=O)O))))CCcccccc6))))))O)))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | NC(CCC1CCCCC1)SC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| 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] 3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H21NO10S2 |
| Scaffold Graph Node Bond Level | N=C(CCc1ccccc1)SC1CCCCO1 |
| Inchi Key | GAPDDBFHNYHZIS-LNUNAXHXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | (2s)-glucobarbarin, glucobarbarin |
| Esol Class | Very soluble |
| Functional Groups | CC(=NOS(=O)(=O)O)S[C@@H](C)OC, CO |
| Compound Name | 2(R)-Hydroxy-2-phenylethyl glucosinolate |
| Exact Mass | 439.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 439.061 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 439.5 |
| 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/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/t9?,10-,12-,13+,14-,15+/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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 Barbarea Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729