2-Methyl-5-methoxy-6-hydroxy-1,4-naphthoquinone
PubChem CID: 13468236
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-methyl-5-methoxy-6-hydroxy-1,4-naphthoquinone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COccO)cccc6C=O)C=CC6=O))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Inchi Key | SGQDPZUGBQAVHM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2(or)3-methyl-5-methoxy-6-hydroxy-1,4-naphthoquinone(diomelquinone a), 2-methyl-5-methoxy-6-hydroxy-1,4-naphthoquinone |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)ccC1=O, cO, cOC |
| Compound Name | 2-Methyl-5-methoxy-6-hydroxy-1,4-naphthoquinone |
| Exact Mass | 218.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 218.2 |
| 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/C12H10O4/c1-6-5-9(14)10-7(11(6)15)3-4-8(13)12(10)16-2/h3-5,13H,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(C1=O)C=CC(=C2OC)O |
| 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 Melanoxylon (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361150