19-epi-Ajmalicine
AlkaPlorer ID: AK000643
Synonym: '', 'Circolene', 'MLS000111555', '3-Iso-19-epiajmalicine', '3-Isorauniticine', '19-epi-Ajmalicine', 'Vinceine', 'MLS002540766', 'Ervine', 'Vincaine', '19-Epiajmalicine', '(+)-19-epi-Ajmalicine', 'ajmalicin', '19-Epi-3-isoajmalicine', 'Akuammigine', 'MLSMR', 'akuammigine', 'ajmalicine', 'Rauniticine', 'SMR000107477', 'Tetrahydroalstonine', 'Raubasine', '3-Isoajmalicine', 'Ajmalicine', 'methyl (20alpha)-16,17-didehydro-19alpha-methyl-18-oxayohimban-16-carboxylate', 'delta-yohimbine', '(19alpha)-16,17-didehydro-19-methyl-oxayohimban-16-carboxylic acid methyl ester', 'methyl (4S,4aR,13bS,14aS)-4-methyl-4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo2,3-apyrano3,4-gquinolizine-1-carboxylate', 'tetrahydroalstonine', 'raubasine', 'Tetrahydroserpentine'
IUPAC Name: methyl (1R,15S,16R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Structure
SMILES: COC(=O)C1=CO[C@H](C)[C@@H]2CN3CCC4=C(NC5=CC=CC=C45)[C@H]3C[C@@H]12
InChI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m1/s1
InChIKey: GRTOGORTSDXSFK-ZSKVKKPNSA-N
Reference
PRODUKTION VON INDOLALKALOIDEN IN CALLUSKULTUREN VON<i>CATHARANTHUS ROSEUS</i>
PubChem CID: 7072790
LOTUS: LTS0101320
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Catharanthus roseus | Catharanthus | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 352.434
TPSA？: 54.56
MolLogP？: 3.1788000000000016
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | ADMET | Drug degradation | -4.6 | % | 10.1021/acs.jnatprod.0c01163 |
| None | ADMET | Drug degradation | 0.0 | % | 10.1021/acs.jnatprod.0c01163 |
| None | ADMET | Drug degradation | 0.7 | % | 10.1021/acs.jnatprod.0c01163 |
| None | ADMET | Drug degradation | 0.8 | % | 10.1021/acs.jnatprod.0c01163 |
| None | ADMET | Drug degradation | 3.2 | % | 10.1021/acs.jnatprod.0c01163 |
| None | ADMET | Drug degradation | 7.1 | % | 10.1021/acs.jnatprod.0c01163 |
| None | ADMET | Drug degradation | 11.0 | % | 10.1021/acs.jnatprod.0c01163 |
| None | ADMET | Drug degradation | 14.7 | % | 10.1021/acs.jnatprod.0c01163 |
| None | ADMET | Drug recovery | 80.0 | % | 10.1021/acs.jnatprod.0c01163 |
| None | ADMET | Drug recovery | 90.0 | % | 10.1021/acs.jnatprod.0c01163 |