1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone
PubChem CID: 14285022
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,3,5,8-tetrahydroxy-6-methoxy-2-methylanthraquinone, CHEBI:175051, DTXSID701183973, 101508-13-8, 1,3,5,8-Tetrahydroxy-6-methoxy-2-methyl-9,10-anthracenedione, 1,3,5,8-TETRAHYDROXY-6-METHOXY-2-METHYLANTHRACENE-9,10-DIONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COcccO)ccc6O))C=O)ccC6=O))cO)ccc6)O))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Anthracenes |
| Description | Isolated from Diospyros discolor (mabolo). 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone is found in fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5,8-tetrahydroxy-6-methoxy-2-methylanthracene-9,10-dione |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Superclass | Benzenoids |
| Subclass | Anthraquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | WYAGLAMLQQEAEL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone, 1,3,5,8-tetrahydroxy-6-methoxy (or 7-methoxy)-2 methylanthraquinone, 1,3,5,8-tetrahydroxy-6-methoxy-2-methylanthraquinone |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone |
| Kingdom | Organic compounds |
| Exact Mass | 316.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 316.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H12O7/c1-5-7(17)3-6-10(13(5)19)16(22)11-8(18)4-9(23-2)15(21)12(11)14(6)20/h3-4,17-19,21H,1-2H3 |
| Smiles | CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxyanthraquinones |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138