(E,4Z)-4-[cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid
PubChem CID: 6436822
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| Compound Synonyms | NSC 347123, 28876-11-1, 2-Hexenedioic acid, 4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z)-, (E,4Z)-4-[cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid |
|---|---|
| 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 | OCCOCO/C=C/CC=O)O)))C=CC=O)O)))))/C#N))))CCC6O))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 | 0.0 |
| Iupac Name | (E,4Z)-4-[cyano-[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-NRLOHAHISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | isotriglochinin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CO, COC(C)O/C(C#N)=C(C)C=CC(=O)O |
| Compound Name | (E,4Z)-4-[cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid |
| Exact Mass | 359.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 359.28 |
| Gi Absorption | True |
| 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+ |
| Smiles | C(C1C(C(C(C(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