1-Hydroxy-2-methylanthraquinone
PubChem CID: 160817
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| Compound Synonyms | 1-Hydroxy-2-methylanthraquinone, 6268-09-3, 1-hydroxy-2-methylanthracene-9,10-dione, 1-hydroxy-2-methyl-9,10-anthraquinone, Anthraquinone, 1-hydroxy-2-methyl-, CHEMBL42302, CHEBI:69534, 1-Hydroxy-2-methyl-anthraquinone, CCRIS 6433, NSC37131, 9, 1-hydroxy-2-methyl-, SCHEMBL1426900, 1-hydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione, DTXSID80211733, CZODYZFOLUNSFR-UHFFFAOYSA-N, HY-N1625, BDBM50005901, NSC 37131, NSC-37131, AKOS022660290, FS-7811, 1-hydroxy-2-methyl-anthracene-9,10-dione, 1-Hydroxy-2-methylanthra-9,10-quinone #, 9,10-Anthracenedione, 1-hydroxy-2-methyl-, CS-0017286, E88872, Q27137873 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| 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 | O=Ccccccc6C=O)cc%10cccc6O))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08246, P08311, n.a. |
| Iupac Name | 1-hydroxy-2-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT279 |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O3 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZODYZFOLUNSFR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -4.581 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.851 |
| Synonyms | 1-hydroxy-2-methyl anthraquinone, 1-hydroxy-2-methyl-9,10-anthraquinone, 1-hydroxy-2-methyl-9,10-antrhaquinone, 1-hydroxy-2-methyl-anthraquinone, 1-hydroxy-2-methylanthraquinone, 2-methyl-1-hydroxy-9,10-anthraquinone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | 1-Hydroxy-2-methylanthraquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 238.24 |
| 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 | -4.254833733333332 |
| Inchi | InChI=1S/C15H10O3/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3 |
| Smiles | CC1=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 Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gynochthodes Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Morinda Umbellata (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rubia Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172361150