Corysamine
PubChem CID: 147329
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| Compound Synonyms | Corysamine, 13-Methylcoptisine, Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizinium, 6,7-dihydro-13-methyl-, DTXSID00184339, Corysamine chloride, 24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo(11.11.0.02,10.04,8.015,23.016,20)tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene, 24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene, CHEMBL3558290, DTXCID60106830, NS00094594 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4CC5C(CCC6CCCC65)CC4C3CC2C1 |
| Np Classifier Class | Protoberberine alkaloids |
| Deep Smiles | Ccc-cccOCOc5cc9CC[n+]%13ccc%17cccc6OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1OC2CC3CCN4CC5C(CCC6OCOC65)CC4C3CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 24-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16NO4+ |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YESPQCLKTIRGLU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -2.752 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.168 |
| Synonyms | corysamine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c[n+](c)C |
| Compound Name | Corysamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.108 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 334.108 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.3 |
| 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 | -4.812076200000001 |
| Inchi | InChI=1S/C20H16NO4/c1-11-13-2-3-16-20(25-10-22-16)15(13)8-21-5-4-12-6-17-18(24-9-23-17)7-14(12)19(11)21/h2-3,6-8H,4-5,9-10H2,1H3/q+1 |
| Smiles | CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC6=C(C=C5CC4)OCO6)OCO3 |
| Nring | 3.0 |
| 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 Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Corydalis Ophiocarpa (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Hunnemannia Fumariifolia (Plant) Rel Props:Reference:ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Meconopsis Aculeata (Plant) Rel Props:Reference:ISBN:9780387706375