Yerrinquinone
PubChem CID: 618938
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| Compound Synonyms | Yerrinquinone, methyl 4-hydroxy-1,6-dimethoxy-5,8-dioxonaphthalene-2-carboxylate, Methyl 4-hydroxy-1,6-dimethoxy-5,8-dioxo-5,8-dihydro-2-naphthalenecarboxylate #, Methyl 4-hydroxy-1,6-dimethoxy-5,8-dioxo-5,8-dihydronaphthalene-2-carboxylic acid, 129308-67-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COC=CC=O)ccC6=O))cO)ccc6OC)))C=O)OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthalenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-hydroxy-1,6-dimethoxy-5,8-dioxonaphthalene-2-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Inchi Key | IQNNCIUGIWEXCC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | yerrinquinone |
| Esol Class | Soluble |
| Functional Groups | COC1=CC(=O)ccC1=O, cC(=O)OC, cO, cOC |
| Compound Name | Yerrinquinone |
| Exact Mass | 292.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 292.24 |
| 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/C14H12O7/c1-19-9-5-8(16)11-10(12(9)17)7(15)4-6(13(11)20-2)14(18)21-3/h4-5,15H,1-3H3 |
| Smiles | COC1=CC(=O)C2=C(C(=CC(=C2C1=O)O)C(=O)OC)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Montana (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145