Herniarin
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Basic Info
| FADB-China ID | C0233 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Herniarin |
| Molecular Chinese Name | 赫尼亚林 |
| 2D Structure | |
| CAS Number | 531-59-9 |
| PubChem CID | 10748 |
| Formula | C10H8O3 |
| IUPAC Name | 7-methoxychromen-2-one |
| InChI Key | LIIALPBMIOVAHH-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3 |
| Canonical SMILES | COC1=CC2=C(C=C1)C=CC(=O)O2 |
| Isomeric SMILES | COC1=CC2=C(C=C1)C=CC(=O)O2 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
Herniarin
531-59-9
Ayapanin
7-Methoxy-2H-chromen-2-one
Herniarine
Methylumbelliferone
7-Methoxy-2H-1-benzopyran-2-one
7-methoxychromen-2-one
7-Methoxycoumarin
2H-1-BENZOPYRAN-2-ONE, 7-METHOXY-
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 176.17 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 234 |
| Monoisotopic Mass | 176.047344117 |
| Exact Mass | 176.047344117 |
| XLogP | 1.9 |
| 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+ | 0.8985 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.9282 |
| P-glycoprotein Substrate | Non-substrate | 0.5290 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6281 |
| Non-inhibitor | 0.6734 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8269 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6150 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7679 |
| CYP450 2D6 Substrate | Non-substrate | 0.9113 |
| CYP450 3A4 Substrate | Non-substrate | 0.6552 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9923 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5000 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8988 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7471 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5348 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9159 |
| Non-inhibitor | 0.9577 | |
| AMES Toxicity | Non AMES toxic | 0.5831 |
| Carcinogens | Non-carcinogens | 0.9294 |
| Fish Toxicity | High FHMT | 0.8199 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9751 |
| Honey Bee Toxicity | High HBT | 0.8550 |
| Biodegradation | Not ready biodegradable | 0.5970 |
| Acute Oral Toxicity | III | 0.8038 |
| Carcinogenicity (Three-class) | Warning | 0.4614 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.1339 | LogS |
| Caco-2 Permeability | 1.2952 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.6434 | LD50, mol/kg |
| Fish Toxicity | 0.5233 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7909 | 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 |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
7-Hydroxycoumarin |
FRCD |
Link |
||
Umbelliferone |
FRCD |
Link |
||
Scoparone |
ToxinDB |
Link |
||
5,7-Dimethoxy-2H-chromen-2-one |
ToxCast & Tox21 Chemicals |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|