(16R)-Dihydrositsirikine
PubChem CID: 5316739
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| Compound Synonyms | (16R)-Dihydrositsirikine, methyl 2-(3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-hydroxypropanoate, 6519-26-2, 18,19-Dihydro-16(R)-sitsirikine, Dihydrositsirikine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CCCCNCCccC6CC%10CC=O)OC)))CO))))))[nH]cc5cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-hydroxypropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H28N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CCCCN1CC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UHOKSUGCIDKRQZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.071 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.679 |
| Synonyms | dihydrositsirikine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, c[nH]c |
| Compound Name | (16R)-Dihydrositsirikine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.21 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.5 |
| 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 |
| Esol | -3.677243046153847 |
| Inchi | InChI=1S/C21H28N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h4-7,13,16-17,19,22,24H,3,8-12H2,1-2H3 |
| Smiles | CCC1CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34 |
| Nring | 4.0 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all