Kokusagine
PubChem CID: 5318829
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| Compound Synonyms | Kokusagine, 482-32-6, 10-methoxy-3,5,14-trioxa-16-azatetracyclo(7.7.0.02,6.011,15)hexadeca-1(9),2(6),7,10,12,15-hexaene, 10-methoxy-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),7,10,12,15-hexaene, 6-Methoxy-1,3-dioxolo[4,5-h]furo[2,3-b]quinoline, CHEMBL491782 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4CCCC4C3CC2C1 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | COccccccc6ncc%10cco5)))))))OCO5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CC2CC3CCC4OCOC4C3NC2O1 |
| Classyfire Subclass | Furanoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-methoxy-3,5,14-trioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),7,10,12,15-hexaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H9NO4 |
| Scaffold Graph Node Bond Level | c1cc2cc3ccc4c(c3nc2o1)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDPOFOYJCOPMMV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.628 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.783 |
| Synonyms | kokusagine |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cOC, cnc, coc |
| Compound Name | Kokusagine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 243.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 243.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 243.21 |
| 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 | -3.5236960444444443 |
| Inchi | InChI=1S/C13H9NO4/c1-15-11-7-2-3-9-12(18-6-17-9)10(7)14-13-8(11)4-5-16-13/h2-5H,6H2,1H3 |
| Smiles | COC1=C2C=COC2=NC3=C1C=CC4=C3OCO4 |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all