2-Methoxycanthin-6-one
PubChem CID: 10106139
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| Compound Synonyms | 2-Methoxycanthin-6-one, 116353-93-6, 7-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one, CHEMBL5274810, CHEBI:174291, DTXSID701218613, 2-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 2-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 9CI, 7-methoxy-1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC3C4CCCCC4C1C23 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COcncccc=O)nc6cc%10)cccccc96 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Indolonaphthyridine alkaloids |
| Description | Alkaloid from stem wood of Quassia amara (Surinam quassia) |
| Scaffold Graph Node Level | OC1CCC2NCCC3C4CCCCC4N1C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| Class | Indolonaphthyridine alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.7 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10N2O2 |
| Scaffold Graph Node Bond Level | O=c1ccc2nccc3c4ccccc4n1c23 |
| Inchi Key | CDWAXMGQLZGHDU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 9CI, 2-Methoxycanthin-6-one, 2-methoxy-canthin-6-one, 2-methoxycanthin-6-one |
| Substituent Name | Indolo[3,2-1de][1,5]naphthyridine, Pyridoindole, Beta-carboline, Naphthyridine, Pyrrolopyridine, Indolizine, Indole or derivatives, Indole, Pyridinone, Alkyl aryl ether, Benzenoid, Pyridine, Heteroaromatic compound, Pyrrole, Lactam, Azacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, cn(c)c, cnc |
| Compound Name | 2-Methoxycanthin-6-one |
| Kingdom | Organic compounds |
| Exact Mass | 250.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.074 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.25 |
| 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 |
| Inchi | InChI=1S/C15H10N2O2/c1-19-13-8-10-9-4-2-3-5-12(9)17-14(18)7-6-11(16-13)15(10)17/h2-8H,1H3 |
| Smiles | COC1=NC2=C3C(=C1)C4=CC=CC=C4N3C(=O)C=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Quassia Amara (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145