Emodin
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Basic Info
| FADB-China ID | C0535 |
| Substance Name | Laxative |
| Substance Chinese Name | 泻药 |
| Molecular Name | Emodin |
| Molecular Chinese Name | 大黄素 |
| 2D Structure | |
| CAS Number | 518-82-1 |
| PubChem CID | 3220 |
| Formula | C15H10O5 |
| IUPAC Name | 1,3,8-trihydroxy-6-methylanthracene-9,10-dione |
| InChI Key | RHMXXJGYXNZAPX-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 |
| Canonical SMILES | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O |
| Isomeric SMILES | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Emodin
518-82-1
Emodol
Frangula emodin
Schuttgelb
Rheum emodin
3-Methyl-1,6,8-trihydroxyanthraquinone
Archin
Frangulic acid
1,3,8-trihydroxy-6-methylanthracene-9,10-dione
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 270.24 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 0 |
| Complexity | 434 |
| Monoisotopic Mass | 270.05282342 |
| Exact Mass | 270.05282342 |
| XLogP | 2.7 |
| 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+ | 0.5663 |
| Human Intestinal Absorption | HIA+ | 0.9878 |
| Caco-2 Permeability | Caco2+ | 0.7801 |
| P-glycoprotein Substrate | Substrate | 0.5422 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9619 |
| Non-inhibitor | 0.9432 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9058 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8053 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7113 |
| CYP450 2D6 Substrate | Non-substrate | 0.8963 |
| CYP450 3A4 Substrate | Non-substrate | 0.6600 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9107 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8825 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6118 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5367 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5424 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6156 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9449 |
| Non-inhibitor | 0.8974 | |
| AMES Toxicity | AMES toxic | 0.9108 |
| Carcinogens | Non-carcinogens | 0.8902 |
| Fish Toxicity | High FHMT | 0.9390 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9783 |
| Honey Bee Toxicity | High HBT | 0.6977 |
| Biodegradation | Not ready biodegradable | 0.7857 |
| Acute Oral Toxicity | III | 0.6654 |
| Carcinogenicity (Three-class) | Non-required | 0.6367 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.0170 | LogS |
| Caco-2 Permeability | 0.7805 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5826 | LD50, mol/kg |
| Fish Toxicity | -0.0351 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1847 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0142 |
| Food Image |  |
| Food Name | Plant food supplements |
| Food Chinese Name | 植物食品补充剂 |
| Food Type | Processed food |
| References | Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Physcion |
ToxinDB, OpenFoodTox |
Link |
||
1,2,5,8-tetrahydroxyanthracene-9,10-dione |
DrugBank, ToxCast & Tox21 Chemicals |
Link |
||
PURPURIN |
ToxinDB, ToxCast & Tox21 Chemicals |
Link |
||
Alizarin |
HPV EPA Chemicals, ToxinDB, ToxCast & Tox21 Chemicals |
Link |
||
Purpurin |
ToxinDB, ToxCast & Tox21 Chemicals |
Link |
||
Quinalizarin |
DrugBank, ToxCast & Tox21 Chemicals |
Link |
||
Dithranol |
ToxCast & Tox21 Chemicals, IARC Carcinogens Group 3 |
Link |
||
2-Methylanthraquinone |
ToxCast & Tox21 Chemicals |
Link |
||
Rhein |
ToxCast & Tox21 Chemicals |
Link |
||
1-Hydroxyanthraquinone |
IARC Carcinogens Group 2B |
Link |
||
9,10-Anthracenedione, 1,2-dihydroxy- |
HPV EPA Chemicals, ToxinDB, ToxCast & Tox21 Chemicals |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|---|
| Development of a liquid chromatography tandem mass spectrometry method for simultaneous determination of eight adulterants in slimming functional foods. | 21899853 |
| Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review |