CID 5486194
PubChem CID: 5486194
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| Compound Synonyms | Epiprogoitrin, epi-Progoitrin, Progoitrin, 19237-18-4, (2R)-2-Hydroxybut-3-enylglucosinolate, CHEBI:190717, DTXSID401021966, HY-N10343, AKOS040763696, CS-0432625, Q3406927, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-N-sulooxypent-4-enimidothioate |
|---|---|
| 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=C[C@H]C/C=N/OS=O)=O)O))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H19NO10S2 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYHSVHWQEVDFQT-KBHNZSCUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7272727272727273 |
| Logs | -0.078 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.587 |
| Synonyms | epi progoitrin, epi-progoitrin, epiprogoitrin |
| Esol Class | Very soluble |
| Functional Groups | C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC, C=CC, CO |
| Compound Name | CID 5486194 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 389.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.045 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 389.4 |
| 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 |
| Esol | -0.5419048000000006 |
| Inchi | InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7-/t5-,6-,8-,9+,10-,11+/m1/s1 |
| Smiles | C=C[C@H](C/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)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 Napus (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 3. Outgoing r'ship
FOUND_INto/from Crambe Maritima (Plant) Rel Props:Reference:ISBN:9788172362133 - 4. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all