Alkaloid RP 7 from rauwolfiaperakensis
PubChem CID: 124389565
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| Compound Synonyms | Vinorine, 21-Deoxyvomilenine, YR8X7R4H9M, 34020-07-0, AKOS040762492, ALKALOID RP 7 FROM RAUWOLFIAPERAKENSIS, 17-O-ACETYL-.DELTA.1-1-DEMETHYLTETRAPHYLLICINE, AJMALAN-17-OL, 1,2,19,20-TETRADEHYDRO-1-DEMETHYL-, 17-ACETATE, (17R,19E)-, AJMALAN-17-OL, 1,2,19,20-TETRADEHYDRO-1-DEMETHYL-, ACETATE (ESTER), (17R,19E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=C/CN[C@@H][C@@H][C@H]/6C[C@H]6C=Ncc[C@]5[C@@H]%10OC=O)C))))C%11))cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Ajmaline-sarpagine alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O2 |
| Scaffold Graph Node Bond Level | C=C1CN2C3CC1C1CC4(CC12)C3=Nc1ccccc14 |
| Inchi Key | CLDVMRAEPFQOSD-PCTANZRLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | vinorine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC(=O)OC, CN(C)C, cN=C(C)C |
| Compound Name | Alkaloid RP 7 from rauwolfiaperakensis |
| Exact Mass | 334.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18-,20+,21+/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=CC=CC=C56 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7