1-Methoxycanthinone
PubChem CID: 483522
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| Compound Synonyms | 1-Methoxycanthinone, 60755-86-4, 1-Methoxycanthin-6-one, 6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 1-methoxy-, CHEBI:66700, 1-Methoxy-6H-indolo(3,2,1-de)(1,5)naphthyridin-6-one, 1-methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 1-Methoxy-indolo[3,2,1-de][1,5]naphthyridin-6-one, CHEMBL507610, DTXSID00209576, Q27135321, 8-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]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 | COccnccc6cccccc6n9c=O)cc%13 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Indolonaphthyridine alkaloids |
| Scaffold Graph Node Level | OC1CCC2NCCC3C4CCCCC4N1C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P18031 |
| Iupac Name | 8-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10N2O2 |
| Scaffold Graph Node Bond Level | O=c1ccc2nccc3c4ccccc4n1c23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEPXKGXTXIACRO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -3.551 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.528 |
| Synonyms | 1-methoxycanthin-6-one, me ether-1-hydroxycanthin-6-one |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, cn(c)c, cnc |
| Compound Name | 1-Methoxycanthinone |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -4.645151294736842 |
| Inchi | InChI=1S/C15H10N2O2/c1-19-12-8-16-10-6-7-13(18)17-11-5-3-2-4-9(11)14(12)15(10)17/h2-8H,1H3 |
| Smiles | COC1=CN=C2C=CC(=O)N3C2=C1C4=CC=CC=C43 |
| Nring | 4.0 |
| 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 Ailanthus Altissima (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ailanthus Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Leitneria Floridana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12590453