Naphthoherniarin
PubChem CID: 363452
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| Compound Synonyms | Naphthoherniarin, NSC628363, 2-Methoxy-8-(7-methoxy-2-oxo-2H-chromen-6-yl)-6-methylnaphthoquinone, CHEBI:169827, DTXSID901134053, 2-methoxy-8-(7-methoxy-2-oxochromen-6-yl)-6-methylnaphthalene-1,4-dione, NSC-628363, 114032-22-3, 2-Methoxy-8-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-6-methyl-1,4-naphthalenedione, 2-Methoxy-8-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-6-methyl-1,4-naphthalenedione, 9CI, 2-methoxy-8-(7-methoxy-2-oxo-2H-chromen-6-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione, 2-methoxy-8-(7-methoxy-2-oxo-chromen-6-yl)-6-methyl-naphthalene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC(C3CCCC4C(C)CCC(C)C43)CCC2C1 |
| Np Classifier Class | Naphthoquinones, Simple coumarins |
| Deep Smiles | COC=CC=O)ccC6=O))cccc6)C)))cccccc=O)oc6cc%10OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Naphthalenes |
| Description | Constituent of Ruta graveolens (rue). Naphthoherniarin is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CCC2CC(C3CCCC4C(O)CCC(O)C43)CCC2O1 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-8-(7-methoxy-2-oxochromen-6-yl)-6-methylnaphthalene-1,4-dione |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Superclass | Benzenoids |
| Subclass | Naphthoquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H16O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2c1cccc2-c1ccc2oc(=O)ccc2c1 |
| Inchi Key | MSDIEAZOLJWCBV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 2-Methoxy-8-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-6-methyl-1,4-naphthalenedione, 9CI, 2-Methoxy-8-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-6-methyl-1,4-naphthalenedione, 9ci, naphthoherniarin |
| Esol Class | Moderately soluble |
| Functional Groups | COC1=CC(=O)ccC1=O, c=O, cOC, coc |
| Compound Name | Naphthoherniarin |
| Kingdom | Organic compounds |
| Exact Mass | 376.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H16O6/c1-11-6-14(21-15(7-11)16(23)9-19(27-3)22(21)25)13-8-12-4-5-20(24)28-17(12)10-18(13)26-2/h4-10H,1-3H3 |
| Smiles | CC1=CC(=C2C(=C1)C(=O)C=C(C2=O)OC)C3=C(C=C4C(=C3)C=CC(=O)O4)OC |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthoquinones |
| Np Classifier Superclass | Naphthalenes, Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:ISBN:9780387706375