Xanthotoxin
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| FADB-China ID | C0247 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Xanthotoxin |
| Molecular Chinese Name | 花椒毒内酯 |
| 2D Structure | |
| CAS Number | 298-81-7 |
| PubChem CID | 4114 |
| Formula | C12H8O4 |
| IUPAC Name | 9-methoxyfuro[3,2-g]chromen-7-one |
| InChI Key | QXKHYNVANLEOEG-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 |
| Canonical SMILES | COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 |
| Isomeric SMILES | COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
Methoxsalen
8-Methoxypsoralen
XANTHOTOXIN
298-81-7
Meladinine
Ammoidin
Oxsoralen
Meloxine
Oxypsoralen
Xanthotoxine
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 216.19 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 325 |
| Monoisotopic Mass | 216.042258736 |
| Exact Mass | 216.042258736 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9211 |
| Human Intestinal Absorption | HIA+ | 0.9921 |
| Caco-2 Permeability | Caco2+ | 0.6185 |
| P-glycoprotein Substrate | Non-substrate | 0.5518 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5000 |
| Inhibitor | 0.5468 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8178 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6431 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7921 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.6236 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9629 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5968 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.8932 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9316 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7740 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7381 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9563 |
| Non-inhibitor | 0.9638 | |
| AMES Toxicity | AMES toxic | 0.8860 |
| Carcinogens | Non-carcinogens | 0.9552 |
| Fish Toxicity | High FHMT | 0.9401 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9849 |
| Honey Bee Toxicity | High HBT | 0.8252 |
| Biodegradation | Not ready biodegradable | 0.7255 |
| Acute Oral Toxicity | III | 0.7930 |
| Carcinogenicity (Three-class) | Warning | 0.5533 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.5238 | LogS |
| Caco-2 Permeability | 0.8187 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.4054 | LD50, mol/kg |
| Fish Toxicity | -0.1047 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5977 | 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 |
|---|---|---|---|---|
Imperatorin |
ToxinDB, T3DB, ToxCast & Tox21 Chemicals |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|