O-Ethylbakuchiol
PubChem CID: 44229629
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| Compound Synonyms | O-ethylbakuchiol, CHEMBL260776, 1-((1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl)-4-ethoxybenzene, 1-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-4-ethoxybenzene, BDBM50478312 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCOcccccc6))/C=C/[C@@]CCC=CC)C)))))C=C))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q99814 |
| Iupac Name | 1-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]-4-ethoxybenzene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | YMUXTTVGTPYRPO-KETLNSEPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | o-ethylbakuchiol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC=C(C)C, c/C=C/C, cOC |
| Compound Name | O-Ethylbakuchiol |
| Exact Mass | 284.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 284.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O/c1-6-20(5,15-8-9-17(3)4)16-14-18-10-12-19(13-11-18)21-7-2/h6,9-14,16H,1,7-8,15H2,2-5H3/b16-14+/t20-/m1/s1 |
| Smiles | CCOC1=CC=C(C=C1)/C=C/[C@@](C)(CCC=C(C)C)C=C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18359631 - 2. Outgoing r'ship
FOUND_INto/from Psoralea Acaulis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Psoralea Drupacea (Plant) Rel Props:Reference: