Scoparone
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Basic Info
| FADB-China ID | C0242 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Scoparone |
| Molecular Chinese Name | 滨蒿内酯 |
| 2D Structure | |
| CAS Number | 120-08-1 |
| PubChem CID | 8417 |
| Formula | C11H10O4 |
| IUPAC Name | 6,7-dimethoxychromen-2-one |
| InChI Key | GUAFOGOEJLSQBT-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 |
| Canonical SMILES | COC1=C(C=C2C(=C1)C=CC(=O)O2)OC |
| Isomeric SMILES | COC1=C(C=C2C(=C1)C=CC(=O)O2)OC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
Scoparone
6,7-DIMETHOXYCOUMARIN
120-08-1
6,7-Dimethylesculetin
Escoparone
Scoparon
Aesculetin dimethyl ether
Esculetin dimethyl ether
6,7-Dimethoxy-2H-chromen-2-one
6,7-Dimethoxy-Coumarin
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.19 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 274 |
| Monoisotopic Mass | 206.0579088 |
| Exact Mass | 206.0579088 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.8771 |
| Human Intestinal Absorption | HIA+ | 0.9773 |
| Caco-2 Permeability | Caco2+ | 0.9204 |
| P-glycoprotein Substrate | Substrate | 0.5103 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6767 |
| Inhibitor | 0.5493 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8719 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5670 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8049 |
| CYP450 2D6 Substrate | Non-substrate | 0.8645 |
| CYP450 3A4 Substrate | Non-substrate | 0.5536 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9766 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8339 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9083 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5821 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5902 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6391 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9704 |
| Non-inhibitor | 0.9322 | |
| AMES Toxicity | Non AMES toxic | 0.6865 |
| Carcinogens | Non-carcinogens | 0.9409 |
| Fish Toxicity | High FHMT | 0.8804 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9317 |
| Honey Bee Toxicity | High HBT | 0.8032 |
| Biodegradation | Not ready biodegradable | 0.5460 |
| Acute Oral Toxicity | II | 0.7448 |
| Carcinogenicity (Three-class) | Non-required | 0.5973 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.4339 | LogS |
| Caco-2 Permeability | 1.2006 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.8173 | LD50, mol/kg |
| Fish Toxicity | 0.1255 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3523 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0092 |
| Food Image |  |
| Food Name | Drinks |
| Food Chinese Name | 饮料 |
| Food Type | Processed food |
| References | None |
References
| Title | DOI/PubMed/ISSN |
|---|