Pimpinellin
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Basic Info
| FADB-China ID | C0257 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Pimpinellin |
| Molecular Chinese Name | 茴芹内酯 |
| 2D Structure | |
| CAS Number | 131-12-4 |
| PubChem CID | 4825 |
| Formula | C13H10O5 |
| IUPAC Name | 5,6-dimethoxyfuro[2,3-h]chromen-2-one |
| InChI Key | BQPRWZCEKZLBHL-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3 |
| Canonical SMILES | COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC |
| Isomeric SMILES | COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
Pimpinellin
131-12-4
5,6-Dimethoxy-2H-furo[2,3-H]chromen-2-one
Pimpinecilin
CCRIS 4344
UNII-D419UK1B4L
CHEBI:8213
D419UK1B4L
2H-Furo(2,3-h)-1-benzopyran-2-one, 5,6-dimethoxy-
5,6-dimethoxyfuro[2,3-h]chromen-2-one
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 246.21 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Complexity | 366 |
| Monoisotopic Mass | 246.05282342 |
| Exact Mass | 246.05282342 |
| XLogP | 2.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9073 |
| Human Intestinal Absorption | HIA+ | 0.9886 |
| Caco-2 Permeability | Caco2+ | 0.7454 |
| P-glycoprotein Substrate | Non-substrate | 0.5472 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6382 |
| Inhibitor | 0.5097 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8445 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6582 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8128 |
| CYP450 2D6 Substrate | Non-substrate | 0.8969 |
| CYP450 3A4 Substrate | Non-substrate | 0.5638 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9499 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6599 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.5728 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9452 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7206 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8133 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9682 |
| Non-inhibitor | 0.9503 | |
| AMES Toxicity | Non AMES toxic | 0.5874 |
| Carcinogens | Non-carcinogens | 0.9533 |
| Fish Toxicity | High FHMT | 0.9506 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9514 |
| Honey Bee Toxicity | High HBT | 0.8000 |
| Biodegradation | Not ready biodegradable | 0.7479 |
| Acute Oral Toxicity | II | 0.5601 |
| Carcinogenicity (Three-class) | Non-required | 0.3731 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.5997 | LogS |
| Caco-2 Permeability | 1.0775 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.8986 | LD50, mol/kg |
| Fish Toxicity | -0.3381 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4482 | 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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