Β-zearalanol
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Basic Info
| FADB-China ID | C0350 |
| Substance Name | Zeranol |
| Substance Chinese Name | 玉米赤霉醇 |
| Molecular Name | Β-zearalanol |
| Molecular Chinese Name | Β-玉米赤霉醇 |
| 2D Structure | |
| CAS Number | 42422-68-4 |
| PubChem CID | 65434 |
| Formula | C18H26O5 |
| IUPAC Name | (4S,8S)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one |
| InChI Key | DWTTZBARDOXEAM-JSGCOSHPSA-N |
| InChI | InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 |
| Canonical SMILES | CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O |
| Isomeric SMILES | C[C@H]1CCC[C@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding |
| Addition Purposes | Growth-promoting |
| Molecular Synonyms |
Taleranol
42422-68-4
Beta zearalanol
UNII-HUN219N434
CHEMBL491510
CHEBI:35071
HUN219N434
P-1560
Beta-Zearalanol
P 1560
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:14 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 322.4 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 0 |
| Complexity | 372 |
| Monoisotopic Mass | 322.17802394 |
| Exact Mass | 322.17802394 |
| XLogP | 4.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 2 |
| 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+ | 0.5707 |
| Human Intestinal Absorption | HIA+ | 0.9545 |
| Caco-2 Permeability | Caco2+ | 0.6273 |
| P-glycoprotein Substrate | Substrate | 0.7397 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9899 |
| Non-inhibitor | 0.9783 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9094 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6668 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7324 |
| CYP450 2D6 Substrate | Non-substrate | 0.8123 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7088 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8967 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9136 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7774 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6622 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9482 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9247 |
| Non-inhibitor | 0.8175 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9584 |
| Fish Toxicity | High FHMT | 0.9169 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9887 |
| Honey Bee Toxicity | High HBT | 0.6724 |
| Biodegradation | Ready biodegradable | 0.6900 |
| Acute Oral Toxicity | III | 0.5274 |
| Carcinogenicity (Three-class) | Non-required | 0.6882 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.7888 | LogS |
| Caco-2 Permeability | 0.6767 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.9841 | LD50, mol/kg |
| Fish Toxicity | 1.3346 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7286 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0080 |
| Food Image |  |
| Food Name | Milk |
| Food Chinese Name | 牛奶 |
| Food Type | Non-processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |
| 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) |