Maculine
PubChem CID: 68232
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| Compound Synonyms | Maculine, Maculin, 524-89-0, Makulin, CCRIS 3577, 1,3-Dioxolo(4,5-g)furo(2,3-b)quinoline, 9-methoxy-, BRN 0255599, 67W5VPJ6AX, 9-Methoxy-1,3-dioxolo(4,5-g)furo(2,3-b)quinoline, CHEBI:6629, DTXSID90200416, 4-27-00-06795 (Beilstein Handbook Reference), NSC 94658, NSC-94658, 9-Methoxy-[1,3]dioxolo[4,5-g]furo[2,3-b]quinoline, 1,3-Dioxolo[4,5-g]furo[2,3-b]quinoline, 9-methoxy-, 8-methoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,7,9,11(15)-hexaene, 9-Methoxy-1,3-dioxolo[4,5-g]furo[2,3-b]quinoline, 8-methoxy-4,12,14-trioxa-2-azatetracyclo(7.7.0.03,7.011,15)hexadeca-1(16),2,5,7,9,11(15)-hexaene, 9-Methoxy[1,3]dioxolo[4,5-g]furo[2,3-b]quinoline, UNII-67W5VPJ6AX, 1,3-Dioxolo[4,5-g]furo[2,3-b]quinoline,9-methoxy-, CHEMBL503675, DTXCID90122907, NSC94658, AKOS030617079, DS-008365, 1,5-g]furo[2,3-b]quinoline, 9-methoxy-, AC-542/20643019, AI-899/21033013, Q27107282, 9-Methoxy[1,3]dioxolo[4,5-g]furo[2,3-b]quinoline #, 9-Methoxy-2H-1,3-dioxolano[4,5-g]furano[2,3-b]quinoline |
|---|---|
| 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 | C1CC2CC3CC4CCCC4CC3CC2C1 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | COccccOCOc5cc9ncc%13cco5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1OC2CC3CC4CCOC4NC3CC2O1 |
| 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 | 8-methoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,7,9,11(15)-hexaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H9NO4 |
| Scaffold Graph Node Bond Level | c1cc2cc3cc4c(cc3nc2o1)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPNYHHBCMOYPCJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -4.558 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.225 |
| Synonyms | maculine |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cOC, cnc, coc |
| Compound Name | Maculine |
| 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 | -3.5236960444444447 |
| Inchi | InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3 |
| Smiles | COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4 |
| Nring | 4.0 |
| 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 Aconitum Volubile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aeollanthus Buchnerianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cynoglossum Viridiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Derris Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Echium Plantagineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Helianthus Niveus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hernandia Sonora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Leptospermum Recurvum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Oricia Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Vepris Bilocularis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053 - 11. Outgoing r'ship
FOUND_INto/from Vepris Punctata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all