Etrogol
PubChem CID: 10398072
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| Compound Synonyms | Etrogol, CHEBI:70079, 119417-97-9, 2-[4-(3-methylbut-2-enoxy)phenyl]ethanol, CHEMBL451598, SCHEMBL18265493, 2-[4-(Prenyloxy)phenyl]ethanol, DTXSID601258614, 4-[(3-Methyl-2-buten-1-yl)oxy]benzeneethanol, Q27138418, 2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OCCcccccc6))OCC=CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Phenols |
| Description | Isolated from the roots of Citrus subspecies Etrogol is found in sweet orange and citrus. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Tyrosols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 187.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14842, Q96RI1 |
| Iupac Name | 2-[4-(3-methylbut-2-enoxy)phenyl]ethanol |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Superclass | Benzenoids |
| Subclass | Tyrosols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IBVFUNAQXWFZQB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-[4-(Prenyloxy)phenyl]ethanol, Etrogol, etrogol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, cOC |
| Compound Name | Etrogol |
| Kingdom | Organic compounds |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3 |
| Smiles | CC(=CCOC1=CC=C(C=C1)CCO)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tyrosols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all