Evolitrine
PubChem CID: 196980
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| Compound Synonyms | Evolitrine, 523-66-0, 4,7-dimethoxyfuro[2,3-b]quinoline, CCRIS 3579, Furo(2,3-b)quinoline, 4,7-dimethoxy-, BRN 0220214, 7-Methoxydictamnine, Evolitrin, Evolitrin, DTXSID40200325, 4-27-00-02210 (Beilstein Handbook Reference), 4,7-Dimethoxyfuro(2,3-B)Quinoline, CHEMBL401536, DTXCID40122816, AAA52366, HY-N5022, AKOS040759334, AC-34843, DA-73267, MS-23298, CS-0032089, NS00094703, E80765 |
|---|---|
| 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 | COcccccc6)nccc6OC)))cco5 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2NC3OCCC3CC2C1 |
| Classyfire Subclass | Furanoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dimethoxyfuro[2,3-b]quinoline |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H11NO3 |
| Scaffold Graph Node Bond Level | c1ccc2nc3occc3cc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWGHMXOYRUTQOL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -4.071 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.207 |
| Synonyms | evolitrine |
| Esol Class | Soluble |
| Functional Groups | cOC, cnc, coc |
| Compound Name | Evolitrine |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5032393529411765 |
| Inchi | InChI=1S/C13H11NO3/c1-15-8-3-4-9-11(7-8)14-13-10(5-6-17-13)12(9)16-2/h3-7H,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C(=C3C=COC3=N2)OC |
| Nring | 3.0 |
| 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 Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all