Aristolodione
PubChem CID: 184116
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| Compound Synonyms | Aristolodione, 109771-09-7, 4H-Dibenzo[de,g]quinoline-4,5(6H)-dione,2-hydroxy-1-methoxy-6-methyl-, Piperadione, DTXSID30149032, CHEBI:174938, AKOS040736344, 15-hydroxy-16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione, 15-hydroxy-16-methoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3C3CCCC(C1C)C23 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccO)cccc6cccccc6cc%10NC=O)C%14=O)))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Aporphines |
| Description | Alkaloid Piper longum (long pepper). Aristolodione is found in herbs and spices. |
| Scaffold Graph Node Level | OC1NC2CC3CCCCC3C3CCCC(C1O)C23 |
| Classyfire Subclass | 4,5-dioxoaporphines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-hydroxy-16-methoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione |
| Class | Aporphines |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.0 |
| Superclass | Alkaloids and derivatives |
| Subclass | 4,5-dioxoaporphines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H13NO4 |
| Scaffold Graph Node Bond Level | O=C1Nc2cc3ccccc3c3cccc(c23)C1=O |
| Inchi Key | JGDZUWXHWYXMSD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | Aristolodione, Piperadione, (2-hydroxy-1-methoxy-6-metyl-4h-dibenzo(de,g)quinoline-4,5-(6h)-dione), piperadione |
| Substituent Name | 4,5-dioxoaporphine, Phenanthrol, Phenanthrene, Benzoquinoline, Quinolone, 2-naphthol, Isoquinolone, Quinoline, Naphthalene, Methoxyphenol, Aryl ketone, Anisole, Aralkylamine, Alkyl aryl ether, Benzenoid, Tertiary carboxylic acid amide, Tertiary amine, Lactam, Ketone, Carboxamide group, Azacycle, Organoheterocyclic compound, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)C(=O)N(c)C, cO, cOC |
| Compound Name | Aristolodione |
| Kingdom | Organic compounds |
| Exact Mass | 307.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.084 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 307.3 |
| 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/C18H13NO4/c1-19-12-7-9-5-3-4-6-10(9)15-14(12)11(16(21)18(19)22)8-13(20)17(15)23-2/h3-8,20H,1-2H3 |
| Smiles | CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)O)C(=O)C1=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Piper Bantamense (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138