Norbraylin
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Basic Info
| FADB-China ID | C0264 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Norbraylin |
| Molecular Chinese Name | 去甲布拉易林 |
| 2D Structure | |
| CAS Number | 60796-64-7 |
| PubChem CID | 10105863 |
| Formula | C14H12O4 |
| IUPAC Name | 6-hydroxy-8,8-dimethylpyrano[2,3-f]chromen-2-one |
| InChI Key | OYPWMLRFDXSKJG-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H12O4/c1-14(2)6-5-9-12-8(3-4-11(16)17-12)7-10(15)13(9)18-14/h3-7,15H,1-2H3 |
| Canonical SMILES | CC1(C=CC2=C3C(=CC(=C2O1)O)C=CC(=O)O3)C |
| Isomeric SMILES | CC1(C=CC2=C3C(=CC(=C2O1)O)C=CC(=O)O3)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
Norbraylin
60796-64-7
CHEMBL3235995
6-Hydroxy-8,8-dimethylpyrano[2,3-f]chromen-2(8H)-one
Orbraylin
6-Hydroxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
CTK8J6305
BDBM50008739
ZINC13379109
AKOS027257455
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 244.24 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 424 |
| Monoisotopic Mass | 244.07355887 |
| Exact Mass | 244.07355887 |
| XLogP | 2.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.8409 |
| Human Intestinal Absorption | HIA+ | 0.9810 |
| Caco-2 Permeability | Caco2+ | 0.6766 |
| P-glycoprotein Substrate | Substrate | 0.6474 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6725 |
| Non-inhibitor | 0.8627 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9227 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7537 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7552 |
| CYP450 2D6 Substrate | Non-substrate | 0.8929 |
| CYP450 3A4 Substrate | Non-substrate | 0.5108 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8180 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6851 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8296 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7541 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6346 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7697 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9929 |
| Non-inhibitor | 0.9639 | |
| AMES Toxicity | AMES toxic | 0.5346 |
| Carcinogens | Non-carcinogens | 0.9261 |
| Fish Toxicity | High FHMT | 0.9325 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9673 |
| Honey Bee Toxicity | High HBT | 0.7872 |
| Biodegradation | Not ready biodegradable | 0.9791 |
| Acute Oral Toxicity | III | 0.5701 |
| Carcinogenicity (Three-class) | Non-required | 0.4941 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.7967 | LogS |
| Caco-2 Permeability | 1.1141 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5147 | LD50, mol/kg |
| Fish Toxicity | -0.0080 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3188 | 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 |
|---|