1,8-Dimethoxy-3-methylanthracene-9,10-dione
PubChem CID: 189763
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| Compound Synonyms | 1,8-dimethoxy-3-methylanthracene-9,10-dione, 71013-35-9, Chrysophanol dimethyl ether, 1,8-Dimethoxy-3-methylanthraquinone, 1,8-dimethoxy-3-methyl-9,10-anthraquinone, 9,10-Anthracenedione, 1,8-dimethoxy-3-methyl-, CHEMBL289530, SCHEMBL9878296, DTXSID90221247, LODCICIWBUFMMY-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05979, P79208 |
| Iupac Name | 1,8-dimethoxy-3-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LODCICIWBUFMMY-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -5.712 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.045 |
| Compound Name | 1,8-Dimethoxy-3-methylanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 282.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8781861428571425 |
| Inchi | InChI=1S/C17H14O4/c1-9-7-11-15(13(8-9)21-3)17(19)14-10(16(11)18)5-4-6-12(14)20-2/h4-8H,1-3H3 |
| Smiles | CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=CC=C3OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Wikstroemia Monticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:npass_chem_all