Alstonisine
PubChem CID: 14191522
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Alstonisine, Alstonal, CHEMBL592449, SCHEMBL21832078, (1S,2R,7R,9S,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12CC1CC2CC2CCCCC21 |
| Np Classifier Class | Corynanthe type, Simple indole alkaloids |
| Deep Smiles | CC=O)C=COC[C@@H][C@H]6C[C@@H]N[C@H]6C[C@]5cccccc6NC9=O))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CC1NC2CC2CCOCC21 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P13866, P31639 |
| Iupac Name | (1S,2R,7R,9S,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22N2O3 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CC1NC2CC2C=COCC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUWMPKQYUSKQSY-KWJBKDRPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -3.146 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.436 |
| Synonyms | alstonisine |
| Esol Class | Soluble |
| Functional Groups | CNC, COC=C(C)C(C)=O, cN(C)C(C)=O |
| Compound Name | Alstonisine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5537234000000004 |
| Inchi | InChI=1S/C20H22N2O3/c1-11(23)13-9-25-10-14-12(13)7-18-20(8-16(14)21-18)15-5-3-4-6-17(15)22(2)19(20)24/h3-6,9,12,14,16,18,21H,7-8,10H2,1-2H3/t12-,14+,16-,18-,20-/m0/s1 |
| Smiles | CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3[C@]4(C[C@@H]2N3)C5=CC=CC=C5N(C4=O)C |
| Nring | 5.0 |
| 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 Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all