1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone
PubChem CID: 131751404
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone, CHEBI:174452, DTXSID201184007, 1,3,5-Trihydroxy-6,7-dimethoxy-2-methyl-9,10-anthracenedione, 1,5,7-trihydroxy-2,3-dimethoxy-6-methylanthracene-9,10-dione, 38934-17-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| 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 | COccOC))cccc6O))C=O)ccC6=O))cO)ccc6)O))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Anthracenes |
| Description | Isolated from roots of Cassia tora (charota). 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone is found in coffee and coffee products, herbs and spices, and pulses. |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,7-trihydroxy-2,3-dimethoxy-6-methylanthracene-9,10-dione |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Subclass | Anthraquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | RMPPFTPDOBBBQE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone, 1,3,5-trihydroxy-6,7-dimethoxy-2-methylanthraquinone |
| Substituent Name | Hydroxyanthraquinone, Methoxyphenol, Nitrotoluene, Aryl ketone, Resorcinol, O-cresol, Anisole, Alkyl aryl ether, Vinylogous acid, Polyol, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic homopolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone |
| Kingdom | Organic compounds |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| 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/C17H14O7/c1-6-9(18)4-7-11(13(6)19)15(21)8-5-10(23-2)17(24-3)16(22)12(8)14(7)20/h4-5,18-19,22H,1-3H3 |
| Smiles | CC1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C(=C3C2=O)O)OC)OC)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 Senna Obtusifolia (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363178