Epivolkenin
PubChem CID: 5459113
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| Compound Synonyms | Epivolkenin, NSC621683, NSC-621683, 2-Cyclopentene-1-carbonitrile, (1S-cis) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC2)CC1 |
| Np Classifier Class | Cyanogenic glycosides |
| Deep Smiles | OCCOCO[C@]C#N))C=CCC5)O))))))CCC6O))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H17NO7 |
| Scaffold Graph Node Bond Level | C1=CC(OC2CCCCO2)CC1 |
| Inchi Key | JRCWYCAEAZEYNW-WTVGNPTKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | epivolkenin |
| Esol Class | Highly soluble |
| Functional Groups | CC#N, CC=CC, CO, COC(C)OC |
| Compound Name | Epivolkenin |
| Exact Mass | 287.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 287.27 |
| 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/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6?,7?,8?,9?,10?,11?,12-/m1/s1 |
| Smiles | C1C(C=C[C@@]1(C#N)OC2C(C(C(C(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 Hydnocarpus Pentandrus (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Hydnocarpus Wightianus (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Polygonum Perfoliatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11853745