1-Hydroxy-5-methoxy-2-methylanthracene-9,10-dione
PubChem CID: 13970503
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| Compound Synonyms | 1-Hydroxy-5-methoxy-2-methylanthracene-9,10-dione, 64809-72-9, DTXSID50553475, DTXCID80504258 |
|---|---|
| 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 | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COcccccc6C=O)ccC6=O))cO)ccc6))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-5-methoxy-2-methylanthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | WDGXAIPTTGPDGB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-hydroxy-5-methoxy-2-methyl-9,10-anthraquinone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | 1-Hydroxy-5-methoxy-2-methylanthracene-9,10-dione |
| Exact Mass | 268.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.26 |
| 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/C16H12O4/c1-8-6-7-10-13(14(8)17)16(19)9-4-3-5-11(20-2)12(9)15(10)18/h3-7,17H,1-2H3 |
| Smiles | CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC=C3OC)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Reference:ISBN:9788172363093