Acalyphin
PubChem CID: 49787014
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| Compound Synonyms | ACALYPHIN, 81861-72-5, C08324, CHEBI:2372, AKOS040750047, HY-122764, CS-0088858, Q27105645, (2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile, 3-(beta-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile, 3-(beta-D-glucopyranosyloxy)-2-hydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 173.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Cyanogenic glycosides |
| Deep Smiles | OC[C@H]O[C@@H]O[C@]C#N))C=CC=O)N[C@H]6O))C))))OC)))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(OC2CCCCO2)CN1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20N2O9 |
| Scaffold Graph Node Bond Level | O=C1C=CC(OC2CCCCO2)CN1 |
| Inchi Key | QZRKNNXRNBTODR-JKTRLFLGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | acalyphine |
| Esol Class | Highly soluble |
| Functional Groups | CC#N, CO, COC1=CC(=O)N(C)[C@@H](O)C1, CO[C@H](C)OC |
| Compound Name | Acalyphin |
| Exact Mass | 360.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.117 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 360.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13+,14-/m1/s1 |
| Smiles | CN1[C@H]([C@](C(=CC1=O)OC)(C#N)O[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 Acalypha Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279