Apovincamine
PubChem CID: 71204
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| Compound Synonyms | Apovincamine, 4880-92-6, cis-Apovincamine, Apovincamina, Apovincamine [INN], Apovincaminum [Latin], Apovincamina [Spanish], EINECS 225-491-0, (+)-apovincamine, UNII-504R182ZX7, methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate, 504R182ZX7, Apovincaminum, Methyl (3alpha,16alpha)-eburnamenine-14-carboxylate, (+)-CIS-APOVINCAMINE, CHEBI:2787, Methyl(3alpha,16alpha)-eburnamenine-14-carboxylate, Methyl (13aS,13bS)-13a-ethyl-2,3,4,6,13a,14b-hexahydro-1H-indilol(3.2.1-de)pyrido(3,2,1-ij)(1,5)naphthylridin-12-carboxylat, Apovincaminum (Latin), VINPOCETINE IMPURITY B [EP IMPURITY], Eburnamenine-14-carboxylic acid, methyl ester, (3-alpha,16-alpha)-, Eburnamenine-14-carboxylic acid, methyl ester, (3.alpha.,16.alpha.)-, METHYL(3.ALPHA.,16.ALPHA.)-EBURNAMENINE-14-CARBOXYLATE, Methyl (13aS,13bS)-13a-Ethyl-2,3,5,6,13a,13b-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate (Apovincamine), VINPOCETINE IMPURITY B (EP IMPURITY), Vinpocetine impurity B, methyl(3a,16a)-eburnamenine-14-carboxylate, methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo(9.6.2.02,7.08,18.015,19)nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate, Methyl (3.alpha.,16.alpha.)-eburnamenine-14-carboxylate, Methyl eburnamenine-14-carboxylate, (3.alpha.,16.alpha.)-, SCHEMBL194507, CHEMBL1163488, DTXSID401023598, AKOS040744755, 1ST10857, DA-50650, HY-135743, CS-0113909, NS00045147, C09035, Q15410269, Methyl eburnamenine-14-carboxylate, (3alpha,16alpha)-, (3alpha,16alpha)-Eburnamenine-14-carboxylic Acid Methyl Ester, Eburnamenine-14-carboxylic acid, methyl ester, (3alpha,16alpha)-, 225-491-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C4CCCCC4C4CCC(C1)C2C34 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)C=C[C@]CC))CCCN[C@@H]6cn%10cccccc6c9CC%13 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Eburnan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCN3CCCC4CCN2C1C43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O2 |
| Scaffold Graph Node Bond Level | C1=Cn2c3c(c4ccccc42)CCN2CCCC1C32 |
| Inchi Key | OZDNDGXASTWERN-CTNGQTDRSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | apovincamine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cn(c)C(=CC)C(=O)OC |
| Compound Name | Apovincamine |
| Exact Mass | 336.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/t19-,21+/m1/s1 |
| Smiles | CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Vinca Minor (Plant) Rel Props:Reference:ISBN:9780387706375