Skimmin
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Basic Info
| FADB-China ID | C0234 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Skimmin |
| Molecular Chinese Name | 黄芋苷 |
| 2D Structure | |
| CAS Number | 93-39-0 |
| PubChem CID | 99693 |
| Formula | C15H16O8 |
| IUPAC Name | 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| InChI Key | VPAOSFFTKWUGAD-TVKJYDDYSA-N |
| InChI | InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1 |
| Canonical SMILES | C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O |
| Isomeric SMILES | C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
Skimmin
Skimmine
93-39-0
UMBELLIFERONE GLUCOSIDE
7-Hydroxycoumarin glucoside
UNII-H072F03PQN
H072F03PQN
7-Hydroxycoumarin-7-glucoside
C15H16O8
Umbelliferone, beta-D-glucopyranoside
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 324.28 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 3 |
| Complexity | 466 |
| Monoisotopic Mass | 324.08451747 |
| Exact Mass | 324.08451747 |
| XLogP | -0.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 5 |
| 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- | 0.5984 |
| Human Intestinal Absorption | HIA+ | 0.5829 |
| Caco-2 Permeability | Caco2- | 0.9018 |
| P-glycoprotein Substrate | Substrate | 0.5911 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8776 |
| Non-inhibitor | 0.8985 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8655 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5792 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8259 |
| CYP450 2D6 Substrate | Non-substrate | 0.8888 |
| CYP450 3A4 Substrate | Non-substrate | 0.6019 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9202 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9542 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9339 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9292 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9271 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8566 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9578 |
| Non-inhibitor | 0.7573 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Non-carcinogens | 0.9659 |
| Fish Toxicity | High FHMT | 0.7772 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9017 |
| Honey Bee Toxicity | High HBT | 0.7085 |
| Biodegradation | Not ready biodegradable | 0.5529 |
| Acute Oral Toxicity | III | 0.4845 |
| Carcinogenicity (Three-class) | Non-required | 0.6617 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.0033 | LogS |
| Caco-2 Permeability | -0.7422 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.2776 | LD50, mol/kg |
| Fish Toxicity | 1.1073 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1400 | 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 |
|---|---|---|---|---|
4-Methylumbelliferyl-Alpha-D-Glucose |
DrugBank |
Link |
||
4-Methylumbelliferyl ß-D-Glucuronide (MUG) |
FRCD |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|