2-Acetyl-1,6,8-trihydroxy-3-methylanthracene-9,10-dione
PubChem CID: 12742404
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| Compound Synonyms | DTXSID80508670, 32013-63-1, 2-Acetyl-1,6,8-trihydroxy-3-methylanthracene-9,10-dione, 2-acetyl-emodin, SCHEMBL16226740, DTXCID40459477, NCGC00488633-01 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OcccO)ccc6)C=O)ccC6=O))cO)ccc6)C))C=O)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-acetyl-1,6,8-trihydroxy-3-methylanthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H12O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | OJBWMXFOIJKIJP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-acetylemodin, emodin, 2-acctyl |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cC(c)=O, cO |
| Compound Name | 2-Acetyl-1,6,8-trihydroxy-3-methylanthracene-9,10-dione |
| Exact Mass | 312.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.27 |
| 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/C17H12O6/c1-6-3-9-14(16(22)12(6)7(2)18)17(23)13-10(15(9)21)4-8(19)5-11(13)20/h3-5,19-20,22H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1C(=O)C)O)C(=O)C3=C(C2=O)C=C(C=C3O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
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