Angelicin
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Basic Info
| FADB-China ID | C0253 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Angelicin |
| Molecular Chinese Name | 白芷内酯 |
| 2D Structure | |
| CAS Number | 523-50-2 |
| PubChem CID | 10658 |
| Formula | C11H6O3 |
| IUPAC Name | Furo[2,3-h]chromen-2-one |
| InChI Key | XDROKJSWHURZGO-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H |
| Canonical SMILES | C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3 |
| Isomeric SMILES | C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
Angelicin
ISOPSORALEN
523-50-2
Angecin
Furo[2,3-h]chromen-2-one
Isopsoralin
Furo(2,3-h)coumarin
2-Oxo-(2H)-furo(2,3-h)-1-benzopyran
Angelecin
2H-Furo[2,3-H]chromen-2-one
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 186.16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 284 |
| Monoisotopic Mass | 186.031694052 |
| Exact Mass | 186.031694052 |
| XLogP | 2 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9719 |
| Human Intestinal Absorption | HIA+ | 0.9966 |
| Caco-2 Permeability | Caco2+ | 0.6155 |
| P-glycoprotein Substrate | Non-substrate | 0.6821 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8056 |
| Non-inhibitor | 0.8922 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8028 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6286 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8208 |
| CYP450 2D6 Substrate | Non-substrate | 0.9092 |
| CYP450 3A4 Substrate | Non-substrate | 0.7451 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9107 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5345 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.6769 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7951 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7675 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6336 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9023 |
| Non-inhibitor | 0.9689 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9509 |
| Fish Toxicity | High FHMT | 0.8638 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9449 |
| Honey Bee Toxicity | High HBT | 0.7961 |
| Biodegradation | Not ready biodegradable | 0.7153 |
| Acute Oral Toxicity | II | 0.7408 |
| Carcinogenicity (Three-class) | Warning | 0.4491 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.2949 | LogS |
| Caco-2 Permeability | 1.2133 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.4984 | LD50, mol/kg |
| Fish Toxicity | 0.3975 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5187 | 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 |
|---|