Emodin 6,8-dimethyl ether
PubChem CID: 361515
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| Compound Synonyms | Emodin 6,8-dimethyl ether, 5018-84-8, Questin 6-methyl ether, NSC624615, 1-hydroxy-6,8-dimethoxy-3-methylanthracene-9,10-dione, NSC-624615, 9,10-Anthracenedione, 1-hydroxy-6,8-dimethoxy-3-methyl-, 1-Hydroxy-3-methyl-6,8-dimethoxyanthraquinone, 1-Hydroxy-6,8-dimethoxy-3-methylanthraquinone, 8-Hydroxy-1,3-dimethoxy-6-methylanthraquinone, Anthraquinone, 1-hydroxy-6,8-dimethoxy-3-methyl-, 1DI503336G, UNII-1DI503336G, Emodin,3-dimethyl ether, Emodin, 1,3-dimethyl ether, 1-Hydroxy-6,8-dimethoxy-3-methylanthra-9,10-quinone, CHEMBL451766, SCHEMBL16227337, DTXSID50326969, 5,7-dimethoxy-4-hydroxy-2-methyl-anthraquinone, Q27252287, 1-hydroxy-6,8-dimethoxy-3-methyl-anthracene-9,10-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| 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 | COcccOC))ccc6)C=O)ccC6=O))cO)ccc6)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-6,8-dimethoxy-3-methylanthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | QJKZQZYKOMVBQO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | emodin-6,8-dimethyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | Emodin 6,8-dimethyl ether |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| 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/C17H14O5/c1-8-4-10-14(12(18)5-8)17(20)15-11(16(10)19)6-9(21-2)7-13(15)22-3/h4-7,18H,1-3H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
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