Braylin
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Basic Info
| FADB-China ID | C0266 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Braylin |
| Molecular Chinese Name | 布拉易林 |
| 2D Structure | |
| CAS Number | 6054-10-0 |
| PubChem CID | 618370 |
| Formula | C15H14O4 |
| IUPAC Name | 6-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one |
| InChI Key | UOFNVZWWIXXTMZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3 |
| Canonical SMILES | CC1(C=CC2=C3C(=CC(=C2O1)OC)C=CC(=O)O3)C |
| Isomeric SMILES | CC1(C=CC2=C3C(=CC(=C2O1)OC)C=CC(=O)O3)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
Braylin
6054-10-0
CHEMBL529210
Brayelin
AC1LDH1P
UOFNVZWWIXXTMZ-UHFFFAOYSA-N
BDBM50008737
ZINC13379108
AKOS032948526
2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one,6-methoxy-8,8-dimethyl-
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 258.27 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 437 |
| Monoisotopic Mass | 258.08920893 |
| Exact Mass | 258.08920893 |
| XLogP | 2.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.8333 |
| Human Intestinal Absorption | HIA+ | 0.9848 |
| Caco-2 Permeability | Caco2+ | 0.7896 |
| P-glycoprotein Substrate | Substrate | 0.6540 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8330 |
| Inhibitor | 0.6474 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9037 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6593 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7929 |
| CYP450 2D6 Substrate | Non-substrate | 0.8756 |
| CYP450 3A4 Substrate | Substrate | 0.5760 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5685 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9240 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6834 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6453 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6015 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5673 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9908 |
| Non-inhibitor | 0.9540 | |
| AMES Toxicity | AMES toxic | 0.8215 |
| Carcinogens | Non-carcinogens | 0.9176 |
| Fish Toxicity | High FHMT | 0.9359 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9873 |
| Honey Bee Toxicity | High HBT | 0.8683 |
| Biodegradation | Not ready biodegradable | 0.9812 |
| Acute Oral Toxicity | III | 0.4429 |
| Carcinogenicity (Three-class) | Danger | 0.5011 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.1608 | LogS |
| Caco-2 Permeability | 1.3018 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5944 | LD50, mol/kg |
| Fish Toxicity | -0.3904 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5488 | 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 |
|---|