1-Hydroxycanthin-6-one
PubChem CID: 86014459
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| Compound Synonyms | 1-Hydroxycanthin-6-one, 80787-59-3, 1-hydroxy-6h-indolo[3,2,1-de][1,5]naphthyridin-6-one, 8-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one, 8-hydroxy-1,6-diazatetracyclo(7.6.1.05,16.010,15)hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one, Hydroxycanthin-6-one, FDA78759, AKOS032948119, FS-9053, DA-49169, NS00094351, B2703-151974, 8-HYDROXY-1,6-DIAZATETRACYCLO[7.6.1.0?,(1)?.0(1)?,(1)?]HEXADECA-3,5,7,9(16),10(15),11,13-HEPTAEN-2-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC3C4CCCCC4C1C23 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | Occnccc6cccccc6n9c=O)cc%13 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Indolonaphthyridine alkaloids |
| Scaffold Graph Node Level | OC1CCC2NCCC3C4CCCCC4N1C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H8N2O2 |
| Scaffold Graph Node Bond Level | O=c1ccc2nccc3c4ccccc4n1c23 |
| Inchi Key | LWYFITNQEPSUDK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1-hydroxy canthine-6-one, 1-hydroxy-canthin-6-one, 1-hydroxycanthin-6-one |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cn(c)c, cnc |
| Compound Name | 1-Hydroxycanthin-6-one |
| Exact Mass | 236.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.059 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.22 |
| 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/C14H8N2O2/c17-11-7-15-9-5-6-12(18)16-10-4-2-1-3-8(10)13(11)14(9)16/h1-7,17H |
| Smiles | C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3O |
| 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:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Ailanthus Triphysa (Plant) Rel Props:Reference:ISBN:9788172362089