Metoserpate Hydrochloride
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Metoserpate Hydrochloride(F06151) |
| 2D Structure | |
| FRCD ID | F06151 |
| CAS Number | 1178-29-6 |
| PubChem CID | 66251 |
| Formula | C24H33ClN2O5 |
| IUPAC Name | methyl (1R,15S,17S,18R,19S,20S)-6,17,18-trimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride |
| InChI Key | RVUCXCLULXWKIQ-PKNINNMNSA-N |
| InChI | InChI=1S/C24H32N2O5.ClH/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14;/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3;1H/t13-,17+,19-,20+,21+,23+;/m1./s1 |
| Canonical SMILES | COC1CC2CN3CCC4=C(C3CC2C(C1OC)C(=O)OC)NC5=C4C=CC(=C5)OC.Cl |
| Isomeric SMILES | CO[C@H]1C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC)NC5=C4C=CC(=C5)OC.Cl |
| Synonyms |
Metoserpate hydrochloride
Metoserpate HCl
Avicalm
Mepiserate hydrochloride
Methoxerpate hydrochloride
UNII-KBO7409339
Mepireserpate hydrochloride
Metoserpate hydrochloride [USAN]
1178-29-6
NSC 169862
|
| Classifies |
Predicted: Illegal Additives
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Alkaloids and derivatives |
| Class | Yohimbine alkaloids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Yohimbine alkaloids |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Yohimbine - Corynanthean skeleton - Yohimbine alkaloid - Beta-carboline - Pyridoindole - 3-alkylindole - Indole - Indole or derivatives - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Piperidine - Heteroaromatic compound - Methyl ester - Pyrrole - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Dialkyl ether - Organoheterocyclic compound - Ether - Organooxygen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Hydrochloride - Organic oxygen compound - Amine - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 464.987 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Complexity | 662 |
| Monoisotopic Mass | 464.208 |
| Exact Mass | 464.208 |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Defined Atom Stereocenter Count | 6 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7943 |
| Human Intestinal Absorption | HIA+ | 0.9822 |
| Caco-2 Permeability | Caco2+ | 0.6579 |
| P-glycoprotein Substrate | Substrate | 0.8456 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5913 |
| Non-inhibitor | 0.8000 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5432 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4273 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8575 |
| CYP450 2D6 Substrate | Non-substrate | 0.7672 |
| CYP450 3A4 Substrate | Substrate | 0.7494 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5122 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8962 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8070 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8386 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7853 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6093 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8351 |
| Non-inhibitor | 0.5304 | |
| AMES Toxicity | Non AMES toxic | 0.8097 |
| Carcinogens | Non-carcinogens | 0.9262 |
| Fish Toxicity | High FHMT | 0.9711 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9753 |
| Honey Bee Toxicity | Low HBT | 0.7274 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | II | 0.6575 |
| Carcinogenicity (Three-class) | Non-required | 0.5619 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9969 | LogS |
| Caco-2 Permeability | 1.1471 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.2090 | LD50, mol/kg |
| Fish Toxicity | 1.0673 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6038 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Edible Tissues Of Chickens | United States | 0.02ppm | |||
| Chicken,Edible Offal | Japan | 0.02ppm | |||
| Chicken,Kidney | Japan | 0.02ppm | |||
| Chicken,Liver | Japan | 0.02ppm | |||
| Chicken,Fat | Japan | 0.02ppm | |||
| Chicken,Muscle | Japan | 0.02ppm |