Wyerol
PubChem CID: 131752561
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| Compound Synonyms | Wyerol, CHEBI:174422, Methyl 3-[5-(1-hydroxy-4-hepten-2-ynyl)-2-furanyl]-2-propenoate, methyl (Z)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]uran-2-yl]prop-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Fatty alcohols, Hydrocarbons |
| Deep Smiles | CC/C=CC#CCcccco5)/C=CC=O)OC)))))))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Description | Isolated from seedlings of broad bean Vicia faba infected with Botrytis subspecies Wyerol is found in pulses. |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-3-[5-[(Z)-1-hydroxyhept-4-en-2-ynyl]furan-2-yl]prop-2-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | RIOSBTRTZGOASU-JXWPTCDWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Methyl 3-[5-(1-hydroxy-4-hepten-2-ynyl)-2-furanyl]-2-propenoate, Wyerol, Methyl (2Z)-3-{5-[(4Z)-1-hydroxyhept-4-en-2-yn-1-yl]furan-2-yl}prop-2-enoic acid, wyerol |
| Esol Class | Soluble |
| Functional Groups | CC#C/C=CC, CO, c/C=CC(=O)OC, coc |
| Compound Name | Wyerol |
| Kingdom | Organic compounds |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H16O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11,13,16H,3H2,1-2H3/b5-4-,11-9- |
| Smiles | CC/C=C\C#CC(C1=CC=C(O1)/C=C\C(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furanoid fatty acids |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729