Octopamine
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Basic Info
| FADB-China ID | C0157 |
| Substance Name | Beta stimulants |
| Substance Chinese Name | Β-兴奋剂类药物 |
| Molecular Name | Octopamine |
| Molecular Chinese Name | 奥克巴胺 (苯乙醇胺) |
| 2D Structure | |
| CAS Number | 104-14-3 |
| PubChem CID | 4581 |
| Formula | C8H11NO2 |
| IUPAC Name | 4-(2-amino-1-hydroxyethyl)phenol |
| InChI Key | QHGUCRYDKWKLMG-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2 |
| Canonical SMILES | C1=CC(=CC=C1C(CN)O)O |
| Isomeric SMILES | C1=CC(=CC=C1C(CN)O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding |
| Addition Purposes | Increase lean meat percentage |
| Molecular Synonyms |
Norsynephrine
Norsympatol
Norsympathol
Norden
4-(2-Amino-1-hydroxyethyl)phenol
Octopaminum
Analet
104-14-3
Norphen
Octopamine
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 11:31 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 153.18 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 111 |
| Monoisotopic Mass | 153.0789786 |
| Exact Mass | 153.0789786 |
| XLogP | -1.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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- | 0.9422 |
| Human Intestinal Absorption | HIA+ | 0.9860 |
| Caco-2 Permeability | Caco2- | 0.6524 |
| P-glycoprotein Substrate | Non-substrate | 0.6641 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9727 |
| Non-inhibitor | 0.9585 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8700 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5754 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8692 |
| CYP450 2D6 Substrate | Non-substrate | 0.7432 |
| CYP450 3A4 Substrate | Non-substrate | 0.7994 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9294 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9746 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9636 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9142 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8626 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8952 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7425 |
| Non-inhibitor | 0.8689 | |
| AMES Toxicity | Non AMES toxic | 0.7435 |
| Carcinogens | Non-carcinogens | 0.8234 |
| Fish Toxicity | Low FHMT | 0.7955 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8337 |
| Honey Bee Toxicity | High HBT | 0.5325 |
| Biodegradation | Ready biodegradable | 0.7010 |
| Acute Oral Toxicity | II | 0.7545 |
| Carcinogenicity (Three-class) | Non-required | 0.6160 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.0974 | LogS |
| Caco-2 Permeability | 0.4168 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5625 | LD50, mol/kg |
| Fish Toxicity | 2.2460 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9749 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0070 |
| Food Image |  |
| Food Name | Pork, red meat and liver |
| Food Chinese Name | 猪肉、牛羊肉及肝脏 |
| Food Type | Non-processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Octopamine hydrochloride |
ToxCast & Tox21 Chemicals |
Link |
||
Synephrine |
National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals |
Link |
||
4-Hydroxy-alpha-methylbenzyl alcohol |
HPV EPA Chemicals |
Link |
||
P-Synephrine |
National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals |
Link |
||
2-(4-Hydroxyphenyl)ethylamine |
ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Tyramine |
ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Phenylethanolamine |
National Health Commission of the People's Republic of China, DEA Chemicals |
Link |