| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 17th, 2010 | 26 | No |
Popular Name: Ajmalicine Ajmalicine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 483-04-5 , 5/4/483 , CAS# 483-04-5 , [483-04-5]
483-04-5; Ajmalicine hydrochloride; Prestwick_8
483-04-5; Ajmalicine; C09024; Raubasine
483-04-5; Ajmalicine; D08470; Lamuran (TN); Raubasine (DCF)
Ajmalicine Hydrochloride [4373-34-6]
AJMALICINE HYDROCHLORIDE; [4373-34-6]
Methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate
methyl 19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate
Rauwolfia Serpentina (USP); Rauwolfia Serpentina Root (FDA)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|
| Note Type | Comments | Provided By |
|---|---|---|
| biological_source | Alkaloid from Alstonia, Amsonia, Cabucala, Catharanthus, Mitragyna, Rauwolfia, Uncaria and Voacanga spp. (Apocynaceae, Naucleaceae) | ZereneX Building Blocks |
| mechanism | Vasodilator | ZereneX Building Blocks |
| biological_use | Antidiuretic agent | IBScreen Bioactives ZereneX Building Blocks |
| biological_use | CNS depressant | IBScreen Bioactives |
| mechanism | CYP2D6 inhibitor | IBScreen Bioactives |
| PUBCHEM_PATENT_ID | EP0032889A1; EP0050562A1; EP0062457A2; EP0086416A2; EP0200225A2; EP0291232A1; EP0355575A2; EP0355575B1; EP0378921A2; EP0672162A1; EP0672162B1; EP0960944A1; US4173635; US4389405; US4528289; US4578351; US4910138; US5030573; US5196164; US5298220; US5407816 | IBM Patent Data |
| biological_use | Has been used to treat peripheral and cerebral vascular disorders | IBScreen Bioactives |
| biological_use | Vasodilator | IBScreen Bioactives IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 8 | 0.44 | Binding ≤ 10μM |
| ADA2B-1-E | Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 15 | 0.42 | Binding ≤ 10μM |
| ADA2C-1-E | Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 5 | 0.45 | Binding ≤ 10μM |
| CAC1C-1-E | Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 289 | 0.35 | Binding ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6 | 0.44 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 8.2 | 0.44 | Binding ≤ 1μM |
| ADA2B_HUMAN | P18089 | Alpha-2b Adrenergic Receptor, Human | 14.5 | 0.42 | Binding ≤ 1μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 5 | 0.45 | Binding ≤ 1μM |
| CAC1C_RAT | P22002 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat | 289 | 0.35 | Binding ≤ 1μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 8.2 | 0.44 | Binding ≤ 10μM |
| ADA2B_HUMAN | P18089 | Alpha-2b Adrenergic Receptor, Human | 14.5 | 0.42 | Binding ≤ 10μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 5 | 0.45 | Binding ≤ 10μM |
| CAC1C_RAT | P22002 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat | 289 | 0.35 | Binding ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 1100 | 0.32 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline signalling through Alpha-2 adrenergic receptor | |
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Adrenoceptors | |
| CYP2E1 reactions | |
| Fatty acids | |
| G alpha (i) signalling events | |
| G alpha (z) signalling events | |
| Miscellaneous substrates | |
| Xenobiotics |
