1,3-Dimethoxyanthraquinone
PubChem CID: 361511
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| Compound Synonyms | 1,3-dimethoxyanthraquinone, 1,3-dimethoxyanthracene-9,10-dione, 1,3-dimethoxy-9,10-anthraquinone, 1989-42-0, NSC624611, 1,3-Dimethoxyanthra-9,10-quinone, 9,10-Anthracenedione, 1,3-dimethoxy-, NK8LWU7FQ2, SCHEMBL6905135, DTXSID90326968, CHEBI:174531, 1,3-Dimethoxy-9,10-anthracenedione, NSC-624611, 1,3-dimethoxy-9,10-dihydroanthracene-9,10-dione |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Description | Isolated from Asperula odorata (sweet woodruff). 1,3-Dimethoxyanthraquinone is found in tea, herbs and spices, and beverages. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dimethoxyanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C16H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILRJFVJXKPFIAB-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -5.555 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.969 |
| Synonyms | 1,3-Dimethoxyanthraquinone |
| Compound Name | 1,3-Dimethoxyanthraquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5855615999999997 |
| Inchi | InChI=1S/C16H12O4/c1-19-9-7-12-14(13(8-9)20-2)16(18)11-6-4-3-5-10(11)15(12)17/h3-8H,1-2H3 |
| Smiles | COC1=CC2=C(C(=C1)OC)C(=O)C3=CC=CC=C3C2=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Platanifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asperula Odora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Croton Penduliflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Litsea Konishii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lychnophora Columnaris (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Populus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Vepris Louisii (Plant) Rel Props:Source_db:cmaup_ingredients