Peucelinendiol
PubChem CID: 5366107
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| Compound Synonyms | Peucelinendiol, OAKVKJQFXGOQPH-LDADJPATSA-N, 2-[(2E)-3,7-Dimethyl-2,6-octadienyl]-3,7-dimethyl-6-octene-1,3-diol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids, Farnesane sesquiterpenoids |
| Deep Smiles | OCCCCCC=CC)C)))))O)C))C/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyloct-6-ene-1,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H36O2 |
| Inchi Key | OAKVKJQFXGOQPH-LDADJPATSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | peucelinendiol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, CO |
| Compound Name | Peucelinendiol |
| Exact Mass | 308.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)12-13-19(15-21)20(6,22)14-8-10-17(3)4/h9-10,12,19,21-22H,7-8,11,13-15H2,1-6H3/b18-12+ |
| Smiles | CC(=CCC/C(=C/CC(CO)C(C)(CCC=C(C)C)O)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643630