Pteleine
PubChem CID: 159650
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| Compound Synonyms | Pteleine, Ptelein, 6-Methoxydictamnine, 4,6-dimethoxyfuro[2,3-b]quinoline, 2221-41-2, Furo(2,3-b)quinoline, 4,6-dimethoxy-, CCRIS 3580, TAR7K85GV9, 6-Methoxy dictamine, BRN 0616297, DTXSID00176759, 4,6-Dimethoxy-Furo(2,3-b)quinoline, 4,6-Dimethoxyfuro[2,3-b]quinoline, 9CI, 4,6-DIMETHOXYFURO(2,3-B)QUINOLINE, 4,6-Dimethoxyfuro(2,3-b)quinoline, 9ci, UNII-TAR7K85GV9, CHEMBL486165, DTXCID3099250, CS-0828182, NS00094592, NCGC00385496-01!4,6-dimethoxyfuro[2,3-b]quinoline |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | COccccOC))ccc6ncc%10cco5 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid tentatively identified in cells of Ruta graveolens (rue) grown in continuous light in liq. medium. Pteleine is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC2NC3OCCC3CC2C1 |
| Classyfire Subclass | Furanoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6-dimethoxyfuro[2,3-b]quinoline |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H11NO3 |
| Scaffold Graph Node Bond Level | c1ccc2nc3occc3cc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALLQMEDAYDKMIO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -4.04 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.123 |
| Synonyms | 4,6-Dimethoxy-furo(2,3-b)quinoline, 4,6-Dimethoxyfuro[2,3-b]quinoline, 9CI, 6-Methoxy dictamine, 6-Methoxydictamnine, Cyclocostunolide, Furo(2,3-b)quinoline, 4,6-dimethoxy-, Ptelein, Pteleine, 4,6-dimethoxyfuro[2,3-b]Quinoline, 9ci, pteleine |
| Esol Class | Soluble |
| Functional Groups | cOC, cnc, coc |
| Compound Name | Pteleine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 229.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 229.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 229.23 |
| 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 | -3.5032393529411765 |
| Inchi | InChI=1S/C13H11NO3/c1-15-8-3-4-11-10(7-8)12(16-2)9-5-6-17-13(9)14-11/h3-7H,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)N=C3C(=C2OC)C=CO3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furanoquinolines |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ptelea Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all