Reserpiline
PubChem CID: 67228
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| Compound Synonyms | Reserpiline, 131-02-2, Elliptamine, Reserpilin, (-)-Reserpiline, Methyl (3beta,19alpha,20alpha)-16,17-didehydro-10,11-dimethoxy-19-methyloxayohimban-16-carboxylate, UNII-C0N6EP99UK, EINECS 205-005-3, C0N6EP99UK, RESERPILINE [MI], RESERPILINE [WHO-DD], methyl (1R,15S,16S,20S)-6,7-dimethoxy-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, Methyl 16,17-didehydro-10,11-dimethoxy-19alpha-methyl-18-oxa-3beta,20alpha-yohimban-16-carboxylat, Oxayohimban-16-carboxylic acid, 16,17-didehydro-10,11-dimethoxy-19-methyl-, methyl ester, (3-beta,19-alpha,20-alpha)-, 4H-INDOLO(2,3-A)PYRANO(3,4-G)QUINOLIZINE-1-CARBOXYLIC ACID, 4A,5,7,8,13,13B,14,14A-OCTAHYDRO-10,11-DIMETHOXY-4-METHYL-, METHYL ESTER, (4S,4AS,13BR,14AS)-, methyl (4S,4aS,13bR,14aS)-10,11-dimethoxy-4-methyl-4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate, methyl (1R,15S,16S,20S)-6,7-dimethoxy-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, Methyl 6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo(11.8.0.0,.0,.0,)henicosa-2(10),4,6,8,18-pentaene-19-carboxylic acid, Methyl 6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-2(10),4,6,8,18-pentaene-19-carboxylic acid, SCHEMBL355882, DTXSID20927028, CHEBI:135667, FGWJRZQNNZVCHR-BCRCDCHUSA-N, Oxayohimban-16-carboxylic acid, 16,17-didehydro-10,11-dimethoxy-19-methyl-, methyl ester, (3.beta.,19.alpha.,20.alpha.)-, AKOS040753731, FM61643, NS00041576, Q27275019, methyl 10,11-dimethoxy-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate, 205-005-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Corynanthe type, Yohimbine-like alkaloids |
| Deep Smiles | COC=O)C=CO[C@H][C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6)OC)))OC))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,15S,16S,20S)-6,7-dimethoxy-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 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28N2O5 |
| Scaffold Graph Node Bond Level | C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 |
| Inchi Key | FGWJRZQNNZVCHR-BCRCDCHUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | reserpiline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(=O)C(C)=COC, cOC, c[nH]c |
| Compound Name | Reserpiline |
| Exact Mass | 412.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14-,16-,19+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)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 Ochrosia Borbonica (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Micrantha (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:ISBN:9788183602525; ISBN:9789327275590 - 4. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:ISBN:9788172361150