Corydamine
PubChem CID: 5316094
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| Compound Synonyms | Corydamine, 49870-84-0, 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine, 2-(6-((1,3)dioxolo(4,5-h)isoquinolin-7-yl)-1,3-benzodioxol-5-yl)-N-methylethanamine, CHEMBL5201068, HY-N10367, AKOS040734836, FS-7729, CS-0434848, [2-(6-{2H-[1,3]dioxolo[4,5-h]isoquinolin-7-yl}-2H-1,3-benzodioxol-5-yl)ethyl](methyl)amine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C3CCC4C(CCC5CCCC54)C3)CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | CNCCcccOCOc5cc9cncccc6)cccc6OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1OC2CCC(C3CC4CCC5OCOC5C4CN3)CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18N2O4 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWHAIQHZMVRBJN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 4.0 |
| Synonyms | corydamine |
| Esol Class | Moderately soluble |
| Functional Groups | CNC, c1cOCO1, cnc |
| Compound Name | Corydamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.127 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.4 |
| 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 | -4.238553015384617 |
| Inchi | InChI=1S/C20H18N2O4/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16-6-12-2-3-17-20(26-11-23-17)15(12)9-22-16/h2-3,6-9,21H,4-5,10-11H2,1H3 |
| Smiles | CNCCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2 |
| 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 Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fumaria Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15366062