Xanthoxyletin
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Basic Info
| FADB-China ID | C0259 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Xanthoxyletin |
| Molecular Chinese Name | 美花椒内酯 |
| 2D Structure | |
| CAS Number | 84-99-1 |
| PubChem CID | 66548 |
| Formula | C15H14O4 |
| IUPAC Name | 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one |
| InChI Key | JSJIIHRNDMLJGK-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3 |
| Canonical SMILES | CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C |
| Isomeric SMILES | CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
Xanthoxyletin
Xanthoxylin N
84-99-1
UNII-69MPX4M5VD
CHEBI:69929
5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
Xanthoxyloin
NSC 35542
69MPX4M5VD
5-Methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one
|
| 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+ | 0.8482 |
| Human Intestinal Absorption | HIA+ | 0.9871 |
| Caco-2 Permeability | Caco2+ | 0.8179 |
| P-glycoprotein Substrate | Substrate | 0.6386 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7307 |
| Inhibitor | 0.5000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8964 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6940 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7808 |
| CYP450 2D6 Substrate | Non-substrate | 0.8813 |
| CYP450 3A4 Substrate | Substrate | 0.5630 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6377 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7827 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7376 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6475 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5583 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6134 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9806 |
| Non-inhibitor | 0.9577 | |
| AMES Toxicity | AMES toxic | 0.8832 |
| Carcinogens | Non-carcinogens | 0.9119 |
| Fish Toxicity | High FHMT | 0.9393 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9890 |
| Honey Bee Toxicity | High HBT | 0.8835 |
| Biodegradation | Not ready biodegradable | 0.9757 |
| Acute Oral Toxicity | III | 0.4420 |
| Carcinogenicity (Three-class) | Danger | 0.5268 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.2665 | LogS |
| Caco-2 Permeability | 1.3557 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5571 | LD50, mol/kg |
| Fish Toxicity | -0.6476 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.7077 | 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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