Triglochinin
PubChem CID: 5281124
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| Compound Synonyms | Triglochinin, C08342, 28876-11-1, (Z,4E)-4-[cyano-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid, 2-Hexenedioic acid,4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z)-, NSC 347123, (Z,4E)-4-[cyano-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-methylene]hex-2-enedioic acid, AC1NQY2B, (2Z,4E)-4-(1-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)ethylidene)hex-2-enedioate, (2Z,4E)-4-(1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)hex-2-enedioate, (Z,4E)-4-(cyano-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethylidene)hex-2-enedioic acid, (Z,4E)-4-(cyano-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-methylene)hex-2-enedioic acid, (E,Z)-4-(cyano(beta-D-glucopyranosyloxy)methylene)-2-hexenedioate, (Z,4E)-4-(cyano-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethylidene)hex-2-enedioic acid, (Z,4E)-4-[cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid, CHEBI:9717, 2-Hexenedioic acid, 4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z)-, Q27108481 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 198.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OC[C@H]O[C@@H]O/C=CCC=O)O)))/C=CC=O)O)))))/C#N))))[C@@H][C@H][C@@H]6O))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 | 618.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z,4E)-4-[cyano-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H17NO10 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | LABCALMTQNDOAI-PKNBYVPASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | triglochinin, triglochinin (cyanogenetic glucoside), triglochinin (o-[β-d-glucopyranosyl]-1-cyano-1-hydroxy-2-methylcarboxy-4-carboxy-δ-1,2(e)-δ-3, (z)-butadiene) |
| Esol Class | Poorly soluble |
| Functional Groups | CC(/C=CC(=O)O)=C(/C#N)O[C@@H](C)OC, CC(=O)O, CO |
| Compound Name | Triglochinin |
| Exact Mass | 359.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 359.28 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1-,7-6-/t8-,11-,12+,13-,14-/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Alocasia Macrorrhizos (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Cynodon Dactylon (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Eleusine Coracana (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362140 - 4. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Reference:ISBN:9780387706375 - 6. Outgoing r'ship
FOUND_INto/from Triglochin Concinna (Plant) Rel Props:Reference:ISBN:9788185042114