Alizarin 1-methyl ether
PubChem CID: 80309
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Alizarin 1-methyl ether, 6170-06-5, 2-Hydroxy-1-methoxyanthraquinone, 2-hydroxy-1-methoxyanthracene-9,10-dione, Alizarin-1-methyl ether, 9,10-Anthracenedione, 2-hydroxy-1-methoxy-, 2-Hydroxy-1-methoxy-anthraquinone, Alizarin1-methylether, CHEMBL446748, SCHEMBL1426442, DTXSID70977275, VRGZEPNGEFBVIZ-UHFFFAOYSA-N, HY-N5125, Anthraquinone, 2-hydroxy-1-methoxy-, AKOS040760198, MS-23575, PD171526, 2-Hydroxy-1-methoxyanthra-9,10-quinone #, 2-hydroxy-1-methoxy-anthracene-9,10-dione, CS-0032469, NCGC00380473-01!2-hydroxy-1-methoxyanthracene-9,10-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COccO)cccc6C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-1-methoxyanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRGZEPNGEFBVIZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -4.792 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.676 |
| Synonyms | 2-hydroxy-1-methoxy-anthraquinone, alizarin 1-methyl ether, alizarin-1-methyl ether |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | Alizarin 1-methyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 254.24 |
| 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 |
| Esol | -3.3800626210526312 |
| Inchi | InChI=1S/C15H10O4/c1-19-15-11(16)7-6-10-12(15)14(18)9-5-3-2-4-8(9)13(10)17/h2-7,16H,1H3 |
| Smiles | COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)O |
| Nring | 3.0 |
| 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 Alangium Platanifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asperula Odora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Croton Penduliflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Damnacanthus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Ingens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Litsea Konishii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lychnophora Columnaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Melilotus Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21945525 - 9. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21945525 - 10. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Morinda Coreia (Plant) Rel Props:Reference:ISBN:9770972795006 - 12. Outgoing r'ship
FOUND_INto/from Morinda Umbellata (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Oldenlandia Umbellata (Plant) Rel Props:Reference:ISBN:9770972795006 - 14. Outgoing r'ship
FOUND_INto/from Populus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Vepris Louisii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all