Scopoletin
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Basic Info
| FADB-China ID | C0239 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Scopoletin |
| Molecular Chinese Name | 东茛菪内酯 |
| 2D Structure | |
| CAS Number | 92-61-5 |
| PubChem CID | 5280460 |
| Formula | C10H8O4 |
| IUPAC Name | 7-hydroxy-6-methoxychromen-2-one |
| InChI Key | RODXRVNMMDRFIK-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 |
| Canonical SMILES | COC1=C(C=C2C(=C1)C=CC(=O)O2)O |
| Isomeric SMILES | COC1=C(C=C2C(=C1)C=CC(=O)O2)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
Scopoletin
92-61-5
Gelseminic acid
6-Methylesculetin
7-Hydroxy-6-methoxy-2H-chromen-2-one
Chrysatropic acid
7-Hydroxy-6-methoxycoumarin
Scopoletine
Murrayetin
Scopoletol
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.17 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 261 |
| Monoisotopic Mass | 192.042258736 |
| Exact Mass | 192.042258736 |
| XLogP | 1.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.7975 |
| Human Intestinal Absorption | HIA+ | 0.9399 |
| Caco-2 Permeability | Caco2+ | 0.8944 |
| P-glycoprotein Substrate | Substrate | 0.5395 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5866 |
| Non-inhibitor | 0.5087 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8728 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6806 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7357 |
| CYP450 2D6 Substrate | Non-substrate | 0.8835 |
| CYP450 3A4 Substrate | Non-substrate | 0.6252 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9106 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9230 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7862 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7933 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6876 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9672 |
| Non-inhibitor | 0.9431 | |
| AMES Toxicity | Non AMES toxic | 0.5514 |
| Carcinogens | Non-carcinogens | 0.9518 |
| Fish Toxicity | High FHMT | 0.8392 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9693 |
| Honey Bee Toxicity | High HBT | 0.7557 |
| Biodegradation | Not ready biodegradable | 0.5425 |
| Acute Oral Toxicity | III | 0.8059 |
| Carcinogenicity (Three-class) | Non-required | 0.5260 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.3060 | LogS |
| Caco-2 Permeability | 0.9465 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6022 | LD50, mol/kg |
| Fish Toxicity | 0.2623 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6538 | 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 |
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