(S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone
PubChem CID: 14412241
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| Compound Synonyms | (S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone, CHEBI:173913, 5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CCCC=O)ccC6=O))cccc6O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Naphthalenes |
| Description | Constituent of Juglans nigra (black walnut). (S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone is found in nuts. |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Superclass | Benzenoids |
| Subclass | Naphthoquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10O3 |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)c2ccccc21 |
| Inchi Key | ALPCEXCHMFUSAN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | beta-hydroplumbagin |
| Substituent Name | Naphthoquinone, Tetralin, Aryl alkyl ketone, Aryl ketone, Quinone, Vinylogous acid, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homopolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | (S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone |
| Kingdom | Organic compounds |
| Exact Mass | 190.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 190.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H10O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,12H,5H2,1H3 |
| Smiles | CC1CC(=O)C2=C(C1=O)C=CC=C2O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthoquinones |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279