5-Hydroxy-2,3-Dimethyl-1,4-naphthoquinone
PubChem CID: 10821969
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| Compound Synonyms | 5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone, 80596-51-6, 5-hydroxy-2,3-dimethyl-1,4-dihydronaphthalene-1,4-dione, 3-Methylplumbagin, SCHEMBL5793791, CHEBI:173556, DTXSID001272658, 5-hydroxy-2,3-dimethyl-[1,4]naphthoquinone, 5-HYDROXY-2,3-DIMETHYLNAPHTHALENE-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 | O=CC=CC)C=O)cc6cccc6O)))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Naphthalenes |
| Description | Constituent of Juglans regia (walnut) and Juglans nigra (black walnut). 5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone is found in nuts. |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,3-dimethylnaphthalene-1,4-dione |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Superclass | Benzenoids |
| Subclass | Naphthoquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Inchi Key | WBPHCLSNRLPSPK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 3-Methylplumbagin, 2,3-dimethyl-5-hydroxy-1,4-naphthoquinone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)ccC1=O, cO |
| Compound Name | 5-Hydroxy-2,3-Dimethyl-1,4-naphthoquinone |
| Kingdom | Organic compounds |
| Exact Mass | 202.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 202.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H10O3/c1-6-7(2)12(15)10-8(11(6)14)4-3-5-9(10)13/h3-5,13H,1-2H3 |
| Smiles | CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C |
| 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:ISBN:9788172362461