Rhein
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Basic Info
| FADB-China ID | C0534 |
| Substance Name | Laxative |
| Substance Chinese Name | 泻药 |
| Molecular Name | Rhein |
| Molecular Chinese Name | 大黄酸 |
| 2D Structure | |
| CAS Number | 478-43-3 |
| PubChem CID | 10168 |
| Formula | C15H8O6 |
| IUPAC Name | 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid |
| InChI Key | FCDLCPWAQCPTKC-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) |
| Canonical SMILES | C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O |
| Isomeric SMILES | C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Rhein
478-43-3
Monorhein
Rheic acid
Rhubarb Yellow
Cassic acid
Chrysazin-3-carboxylic acid
Rheinic acid
NSC 38629
4,5-Dihydroxyanthraquinone-2-carboxylic acid
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 284.22 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Complexity | 487 |
| Monoisotopic Mass | 284.03208798 |
| Exact Mass | 284.03208798 |
| XLogP | 2.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.7615 |
| Human Intestinal Absorption | HIA+ | 0.9689 |
| Caco-2 Permeability | Caco2+ | 0.6092 |
| P-glycoprotein Substrate | Non-substrate | 0.5891 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9739 |
| Non-inhibitor | 0.9691 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9030 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8383 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7984 |
| CYP450 2D6 Substrate | Non-substrate | 0.9231 |
| CYP450 3A4 Substrate | Non-substrate | 0.7279 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6497 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5000 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8680 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9233 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9258 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9220 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9650 |
| Non-inhibitor | 0.9412 | |
| AMES Toxicity | Non AMES toxic | 0.5413 |
| Carcinogens | Non-carcinogens | 0.9049 |
| Fish Toxicity | High FHMT | 0.9728 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7232 |
| Honey Bee Toxicity | High HBT | 0.7125 |
| Biodegradation | Not ready biodegradable | 0.5684 |
| Acute Oral Toxicity | II | 0.4905 |
| Carcinogenicity (Three-class) | Non-required | 0.5028 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.2460 | LogS |
| Caco-2 Permeability | 0.5637 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7118 | LD50, mol/kg |
| Fish Toxicity | 0.0151 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6548 | 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 |
|---|---|---|---|---|
Chrysophanic acid |
ToxinDB, ToxCast & Tox21 Chemicals |
Link |
||
Aloe-emodin |
ToxCast & Tox21 Chemicals |
Link |
||
Emodin |
DrugBank, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Dantron |
DrugBank, IARC Carcinogens Group 2B, ToxCast & Tox21 Chemicals |
Link |
||
3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE |
DrugBank, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Chrysophanol |
ToxinDB, ToxCast & Tox21 Chemicals |
Link |
||
Dantron (Chrysazin; 1,8-Dihydroxyanthraquinone) |
DrugBank, IARC Carcinogens Group 2B, 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 |