Acetonitrile, ((2S,3R,4S,6R)-6-(beta-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (2Z)-
PubChem CID: 6437384
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| Compound Synonyms | Simmondsin, 51771-52-9, O51H15R39K, (2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile, SCHEMBL161237, UNII-O51H15R39K, CHEBI:167987, DTXSID901027519, 2-(Cyanomethylene)-3-hydroxy-4,5-dimethoxycyclohexyl beta-D-glucoside, AKOS040763670, Acetonitrile, ((2S,3R,4S,6R)-6-(beta-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (2Z)-, Acetonitrile, (6-(beta-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (1Z,2-alpha,3-beta,4-beta,6-beta)-, Q2287286, (2Z)-2-[(2S,3R,4S,6R)-6-(ss-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene]-acetonitrile, ACETONITRILE, 2-((2S,3R,4S,6R)-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXY-3,4-DIMETHOXYCYCLOHEXYLIDENE)-, (2Z)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#C/C=C[C@@H]C[C@@H][C@@H][C@H]6O))OC)))OC))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCCCC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H25NO9 |
| Scaffold Graph Node Bond Level | C=C1CCCCC1OC1CCCCO1 |
| Inchi Key | KURSRHBVYUACKS-XGYNEUJOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | simmondsin |
| Esol Class | Highly soluble |
| Functional Groups | C/C(C)=C/C#N, CO, COC, CO[C@@H](C)OC |
| Compound Name | Acetonitrile, ((2S,3R,4S,6R)-6-(beta-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (2Z)- |
| Exact Mass | 375.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 375.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 375.37 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1 |
| Smiles | CO[C@H]1C[C@H](/C(=C\C#N)/[C@@H]([C@H]1OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Simmondsia Chinensis (Plant) Rel Props:Reference:ISBN:9788172363093