Umbelliferone
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Basic Info
| FADB-China ID | C0232 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Umbelliferone |
| Molecular Chinese Name | 伞形花内酯 |
| 2D Structure | |
| CAS Number | 93-35-6 |
| PubChem CID | 5281426 |
| Formula | C9H6O3 |
| IUPAC Name | 7-hydroxychromen-2-one |
| InChI Key | ORHBXUUXSCNDEV-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H |
| Canonical SMILES | C1=CC(=CC2=C1C=CC(=O)O2)O |
| Isomeric SMILES | C1=CC(=CC2=C1C=CC(=O)O2)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
7-hydroxycoumarin
93-35-6
7-Hydroxy-2H-chromen-2-one
Hydrangin
Skimmetin
7-hydroxycoumarine
Hydrangine
Skimmetine
7-Oxycoumarin
Umbelliferone
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.14 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 222 |
| Monoisotopic Mass | 162.031694052 |
| Exact Mass | 162.031694052 |
| XLogP | 1.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.8971 |
| Human Intestinal Absorption | HIA+ | 0.9903 |
| Caco-2 Permeability | Caco2+ | 0.8867 |
| P-glycoprotein Substrate | Non-substrate | 0.6269 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9317 |
| Non-inhibitor | 0.9336 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8728 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5575 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7808 |
| CYP450 2D6 Substrate | Non-substrate | 0.9335 |
| CYP450 3A4 Substrate | Non-substrate | 0.7528 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8298 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8700 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9420 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7922 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8380 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9069 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9366 |
| Non-inhibitor | 0.9674 | |
| AMES Toxicity | Non AMES toxic | 0.9448 |
| Carcinogens | Non-carcinogens | 0.9263 |
| Fish Toxicity | High FHMT | 0.8061 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8302 |
| Honey Bee Toxicity | High HBT | 0.8005 |
| Biodegradation | Not ready biodegradable | 0.5514 |
| Acute Oral Toxicity | III | 0.5546 |
| Carcinogenicity (Three-class) | Non-required | 0.4671 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.7456 | LogS |
| Caco-2 Permeability | 1.3028 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.2141 | LD50, mol/kg |
| Fish Toxicity | 0.9978 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3612 | 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 |
|---|---|---|---|---|
Aesculetin |
, ToxinDB |
Link |
||
7-ETHOXYCOUMARIN |
ToxinDB |
Link |
||
Esculetin |
, ToxinDB |
Link |
||
7-hydroxy-4-methyl-2H-chromen-2-one |
DrugBank, ToxCast & Tox21 Chemicals |
Link |
||
Scopoletin |
FRCD |
Link |
||
4-Methylumbelliferone |
DrugBank, ToxCast & Tox21 Chemicals |
Link |
||
3-Chloro-7-hydroxy-4-methyl-2-benzopyrone |
ToxCast & Tox21 Chemicals |
Link |
||
5,7-Dihydroxy-4-methylcoumarin |
ToxCast & Tox21 Chemicals |
Link |
||
Daphnetin |
FRCD |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|