1-Hydroxy-2-methoxyanthraquinone
PubChem CID: 80103
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| Compound Synonyms | 1-Hydroxy-2-methoxyanthraquinone, Alizarin 2-methyl ether, 6003-11-8, 1-hydroxy-2-methoxyanthracene-9,10-dione, Anthraquinone, 1-hydroxy-2-methoxy-, CCRIS 6434, alizarin-2-methyl ether, CHEBI:2575, 1-Hydroxy-2-methoxyanthra-9,10-quinone, Alizarin-2-methyl-ether, MLS001049042, CHEMBL451977, SCHEMBL1426486, DTXSID30208759, BYQWRZGQEZAOPQ-UHFFFAOYSA-N, STL564978, AKOS030495513, FS-7812, NCGC00246219-01, SMR000387052, 1-Hydroxy-2-methoxyanthra-9,10-quinone #, 1-hydroxy-2-methoxy-anthracene-9,10-dione, NS00094676, 9,10-Anthracenedione, 1-hydroxy-2-methoxy-, AE-848/01284025, SR-01000262737, SR-01000262737-1, Q27105724, 1-HYDROXY-2-METHOXY-9,10-DIHYDROANTHRACENE-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 | COcccccc6O))C=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 |
| Uniprot Id | P51151, P10636, Q03164, O15118, P08659, Q9NR56 |
| Iupac Name | 1-hydroxy-2-methoxyanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT537, NPT51, NPT538 |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYQWRZGQEZAOPQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -4.671 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.692 |
| Synonyms | 1-hydroxy-2-methoxyanthraquinone |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | 1-Hydroxy-2-methoxyanthraquinone |
| 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 | -3.726562621052631 |
| Inchi | InChI=1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3 |
| Smiles | COC1=C(C2=C(C=C1)C(=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 Asperula Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Croton Penduliflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Gynochthodes Officinalis (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 Morinda Umbellata (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Populus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Vepris Louisii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all