Vindolinine. 19-epimer, N-oxide
PubChem CID: 78358538
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| Compound Synonyms | Vindolinine. 19-epimer, N-oxide, 16-epi-19-S-Vindolinine-N-oxide, 88720-99-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)C3 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)[C@H]C[C@@][C@H][C@@]5Ncc[C@]5[C@H]8[N+]CC5))CC=C%12)))[O-]))))cccc6))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)C3 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9R,10S,12R,19S,20R)-20-methyl-16-oxido-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O3 |
| Scaffold Graph Node Bond Level | C1=CC23CCC4(C2)Nc2ccccc2C42CC[NH+](C1)C32 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOAAIYRFWUHKSF-IVTYPWQJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.158 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.644 |
| Synonyms | 16-epi-19-s-vindolinine-n-oxide, 16-epi-19s-vindolinine n-oxide, vindolinine-nb-oxide |
| Esol Class | Soluble |
| Functional Groups | CC=CC, COC(C)=O, C[N+](C)(C)[O-], cNC |
| Compound Name | Vindolinine. 19-epimer, N-oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5506600307692313 |
| Inchi | InChI=1S/C21H24N2O3/c1-13-19-8-5-10-23(25)11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)26-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15-,18+,19+,20-,21-,23?/m1/s1 |
| Smiles | C[C@@H]1[C@]23C[C@@H]([C@@]14[C@@]5([C@H]2[N+](CC5)(CC=C3)[O-])C6=CC=CC=C6N4)C(=O)OC |
| Nring | 6.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all