Methyleugenol
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Basic Info
| FADB-China ID | C0588 |
| Substance Name | Botanicals |
| Substance Chinese Name | 植物性治疗药物 |
| Molecular Name | Methyleugenol |
| Molecular Chinese Name | 丁香油酚甲醚 |
| 2D Structure | |
| CAS Number | 93-15-2 |
| PubChem CID | 7127 |
| Formula | C11H14O2 |
| IUPAC Name | 1,2-dimethoxy-4-prop-2-enylbenzene |
| InChI Key | ZYEMGPIYFIJGTP-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 |
| Canonical SMILES | COC1=C(C=C(C=C1)CC=C)OC |
| Isomeric SMILES | COC1=C(C=C(C=C1)CC=C)OC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
METHYLEUGENOL
Methyl eugenol
93-15-2
4-Allyl-1,2-dimethoxybenzene
Eugenol methyl ether
4-Allylveratrole
O-Methyleugenol
Eugenyl methyl ether
3,4-Dimethoxyallylbenzene
Methyl eugenol ether
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.23 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 156 |
| Monoisotopic Mass | 178.09937969 |
| Exact Mass | 178.09937969 |
| XLogP | 2.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9385 |
| Human Intestinal Absorption | HIA+ | 0.9938 |
| Caco-2 Permeability | Caco2+ | 0.8877 |
| P-glycoprotein Substrate | Non-substrate | 0.6987 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5435 |
| Non-inhibitor | 0.6950 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8405 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7777 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8173 |
| CYP450 2D6 Substrate | Non-substrate | 0.7090 |
| CYP450 3A4 Substrate | Non-substrate | 0.5696 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7030 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9166 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8485 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6373 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7787 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6995 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8488 |
| Non-inhibitor | 0.9196 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8119 |
| Fish Toxicity | High FHMT | 0.9591 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9635 |
| Honey Bee Toxicity | High HBT | 0.8471 |
| Biodegradation | Not ready biodegradable | 0.6723 |
| Acute Oral Toxicity | III | 0.9019 |
| Carcinogenicity (Three-class) | Non-required | 0.5202 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.7368 | LogS |
| Caco-2 Permeability | 1.7031 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.1602 | LD50, mol/kg |
| Fish Toxicity | 0.9395 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5077 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0142 |
| Food Image |  |
| Food Name | Plant food supplements |
| Food Chinese Name | 植物食品补充剂 |
| Food Type | Processed food |
| References | The Regulatory Framework Across International Jurisdictions for Risks Associated with Consumption of Botanical Food Supplements |