Pycnarrhine
PubChem CID: 20056242
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pycnarrhine, CHEBI:70634, CHEMBL1618006, BDBM50328679, RTE2_000008, PK04_096302, Q27138967, 6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol, 7-hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolinium 2,2,2-trifluoroacetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCC[N+]=Cc6cc%10O)))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Dihydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2CNCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14NO2+ |
| Scaffold Graph Node Bond Level | C1=[NH+]CCc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KOMKGIRKSWCPSF-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -0.29 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.655 |
| Synonyms | pycnarrhine |
| Esol Class | Very soluble |
| Functional Groups | cC=[N+](C)C, cO, cOC |
| Compound Name | Pycnarrhine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 192.102 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 192.102 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8248184571428567 |
| Inchi | InChI=1S/C11H13NO2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12/h5-7H,3-4H2,1-2H3/p+1 |
| Smiles | C[N+]1=CC2=CC(=C(C=C2CC1)OC)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Venenata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Stricta (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Machilus Glaucescens (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Trigonella Corniculata (Plant) Rel Props:Source_db:npass_chem_all