1,4-Dihydroxy-5-methoxy-2-methylanthracene-9,10-dione
PubChem CID: 12714658
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| Compound Synonyms | 1,4-dihydroxy-5-methoxy-2-methylanthracene-9,10-dione, 71786-00-0, DTXSID60507767, SCHEMBL23199004, DTXCID70458574, 1,4-dihydroxy-2-methyl-5-methoxyanthraquinone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COcccccc6C=O)ccC6=O))cO)ccc6O)))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-dihydroxy-5-methoxy-2-methylanthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | YTYGCAMPADDVCW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,4-dihydroxy-2-methyl-5-(or 8)-methoxyanthraquinone, 1,4-dihydroxy-2-methyl-5-methoxyanthraquinone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | 1,4-Dihydroxy-5-methoxy-2-methylanthracene-9,10-dione |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| 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/C16H12O5/c1-7-6-9(17)12-13(14(7)18)15(19)8-4-3-5-10(21-2)11(8)16(12)20/h3-6,17-18H,1-2H3 |
| Smiles | CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC=C3)OC)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 Rubia Cordifolia (Plant) Rel Props:Reference:ISBN:9788185042114; The Ayurvedic Pharmacopoeia of India Part-1 Volume-9