Wedelolactone
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Basic Info
| FADB-China ID | C0269 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Wedelolactone |
| Molecular Chinese Name | 蟛蜞菊内酯 |
| 2D Structure | |
| CAS Number | 524-12-9 |
| PubChem CID | 5281813 |
| Formula | C16H10O7 |
| IUPAC Name | 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one |
| InChI Key | XQDCKJKKMFWXGB-UHFFFAOYSA-N |
| InChI | InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 |
| Canonical SMILES | COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O |
| Isomeric SMILES | COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 314.25 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 1 |
| Complexity | 483 |
| Monoisotopic Mass | 314.04265266 |
| Exact Mass | 314.04265266 |
| XLogP | 2.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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- | 0.6224 |
| Human Intestinal Absorption | HIA+ | 0.8815 |
| Caco-2 Permeability | Caco2- | 0.5696 |
| P-glycoprotein Substrate | Substrate | 0.6076 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8617 |
| Non-inhibitor | 0.8595 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8816 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7687 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7780 |
| CYP450 2D6 Substrate | Non-substrate | 0.9117 |
| CYP450 3A4 Substrate | Non-substrate | 0.6201 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8474 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7604 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6626 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7410 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6101 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5328 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9687 |
| Non-inhibitor | 0.9028 | |
| AMES Toxicity | AMES toxic | 0.7760 |
| Carcinogens | Non-carcinogens | 0.9658 |
| Fish Toxicity | High FHMT | 0.9729 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9941 |
| Honey Bee Toxicity | High HBT | 0.7101 |
| Biodegradation | Not ready biodegradable | 0.8475 |
| Acute Oral Toxicity | III | 0.5546 |
| Carcinogenicity (Three-class) | Non-required | 0.3606 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.2335 | LogS |
| Caco-2 Permeability | 0.1161 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5632 | LD50, mol/kg |
| Fish Toxicity | 0.1460 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8902 | 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 |
|---|---|---|---|---|
COUMESTROL |
ToxinDB, ToxCast & Tox21 Chemicals |
Link |
||
Coumestrol |
ToxinDB, ToxCast & Tox21 Chemicals |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|