Ajmaline
PubChem CID: 6100671
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| Compound Synonyms | ajmaline, 4360-12-7, Ajmalin, Gilurytmal, Raugalline, Rauwolfine, (+)-Ajmaline, Ignazin, Merabitol, Rauwolfin, Rhytmaton, Rytmalin, Siddiqui, Takycor, Ritmos, Cardiorythmine, NSC 15627, Tachmalin, Ajmalan-17,21-diol, (17R,21a)-, Ajmaline [JAN], Cartagine, 1PON08459R, AJMALINE [MI], AJMALINE [MART.], AJMALINE [WHO-DD], Tajmalin, Takhmalin, DTXSID6045537, EINECS 224-439-4, (17r,21r)-ajmalan-17,21-diol, NSC 628054, (17R,21alpha)-Ajmalan-17,21-diol, (17R,21-alpha)-Ajmalan-17,21-diol, Ajmalan-17,21-diol, AI3-62668, Ajmalan-17,21-diol, (17R,21-alpha)-, AJMALINE (MART.), Ajimalin (TN), Ajmalan-17,21-diol, (17R,21alpha)-, compound with methanol (1:1), NSC-15627, (1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol, ajmalan-17alpha,21alpha-diol, Ajimalin, (1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo(14.2.1.01,9.02,7.010,15.012,17)nonadeca-2,4,6-triene-14,18-diol, Ajmaline (Standard), Ajmaline (JP17), Ajmalan-17,21-diol, (17R,21alpha)-, UNII-1PON08459R, HY-B1167R, CJDRUOGAGYHKKD-RQBLFBSQSA-N, DTXCID501508575, (1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo(14.2.1.0^(1,9).0^(2,7).0^(10,15).0^(12,17))nonadeca-2,4,6-triene-14,18-diol, (1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-14,18-diol, Ajmalan-17,21-diol, (17R,21-alpha)-(9CI), 224-439-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CC[C@H][C@@H]C[C@@H]N[C@@H]6O))[C@@H][C@H]6[C@@H]O)[C@][C@H]7NC)cc5cccc6))))))))C5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Ajmaline-sarpagine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJDRUOGAGYHKKD-RQBLFBSQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -3.54 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.628 |
| Synonyms | ajmaline, raugalline |
| Esol Class | Soluble |
| Functional Groups | CO, C[C@@H](O)N(C)C, cN(C)C |
| Compound Name | Ajmaline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.123228000000001 |
| Inchi | InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 |
| Smiles | CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C |
| Nring | 7.0 |
| 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 Catharanthus Roseus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18841500 - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279