8-Oxocoptisine
PubChem CID: 5245667
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| Compound Synonyms | 8-Oxocoptisine, 19716-61-1, 8-Oxycoptisine, CHEMBL3612189, 5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-one, SCHEMBL16168521, DTXSID901317158, HY-N8346, BDBM50131223, AKOS040760162, AC-35042, DA-70386, MS-25070, PD150673, CS-0143435, E88595, 5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)?]tetracosa-1(24),2,4(8),9,15,20,22-heptaen-14-one, 6,7-Dihydro-4H-[1,3]dioxolo[4',5':7,8]isoquinolino[3,2-a][1,3]dioxolo[4,5-g]isoquinolin-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CC4CCCC4CC3C2CC2CCC3CCCC3C21 |
| Np Classifier Class | Protoberberine alkaloids |
| Deep Smiles | O=ccccccc6OCO5)))))))cc-ccCCn%106)))cccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | OC1C2C(CCC3OCOC32)CC2C3CC4OCOC4CC3CCN12 |
| Classyfire Subclass | Isoquinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9R1S4 |
| Iupac Name | 5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-one |
| Prediction Hob | 1.0 |
| Class | Isoquinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Isoquinolones and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H13NO5 |
| Scaffold Graph Node Bond Level | O=c1c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCAFJBSQKXVPDX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -6.652 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.274 |
| Synonyms | 8-oxocoptisine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cn(c)C |
| Compound Name | 8-Oxocoptisine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 335.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.079 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 335.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.925153000000001 |
| Inchi | InChI=1S/C19H13NO5/c21-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-20(13)19/h1-2,5-7H,3-4,8-9H2 |
| Smiles | C1CN2C(=CC3=C(C2=O)C4=C(C=C3)OCO4)C5=CC6=C(C=C51)OCO6 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoquinolones and derivatives |
| 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 Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Fibraurea Recisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536 - 10. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172363130