Isoimperatorin
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Basic Info
| FADB-China ID | C0251 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Isoimperatorin |
| Molecular Chinese Name | 异欧前胡内酯 |
| 2D Structure | |
| CAS Number | 482-45-1 |
| PubChem CID | 68081 |
| Formula | C16H14O4 |
| IUPAC Name | 4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one |
| InChI Key | IGWDEVSBEKYORK-UHFFFAOYSA-N |
| InChI | InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3 |
| Canonical SMILES | CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C |
| Isomeric SMILES | CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
Isoimperatorin
482-45-1
Iso-imperatorin
4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Iso Imperatorin
UNII-0ZMV066080
4-PRENYLOXYPSORALEN
CHEMBL448060
CHEBI:66071
4-[(3-methylbut-2-en-1-yl)oxy]-7h-furo[3,2-g]chromen-7-one
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 270.28 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 436 |
| Monoisotopic Mass | 270.08920893 |
| Exact Mass | 270.08920893 |
| XLogP | 3.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.8369 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.5576 |
| P-glycoprotein Substrate | Substrate | 0.6532 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7971 |
| Inhibitor | 0.5926 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7189 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7705 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8277 |
| CYP450 2D6 Substrate | Non-substrate | 0.8863 |
| CYP450 3A4 Substrate | Substrate | 0.5527 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9055 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8278 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.7167 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9153 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7687 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9416 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9070 |
| Non-inhibitor | 0.9034 | |
| AMES Toxicity | AMES toxic | 0.9226 |
| Carcinogens | Non-carcinogens | 0.9347 |
| Fish Toxicity | High FHMT | 0.9954 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9928 |
| Honey Bee Toxicity | High HBT | 0.9007 |
| Biodegradation | Not ready biodegradable | 0.6754 |
| Acute Oral Toxicity | III | 0.6372 |
| Carcinogenicity (Three-class) | Non-required | 0.5953 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.2678 | LogS |
| Caco-2 Permeability | 0.8806 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.8085 | LD50, mol/kg |
| Fish Toxicity | -1.7032 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7864 | 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 |
|---|---|---|---|---|
Bergamottin |
ToxinDB, T3DB |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|