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1,4-Dihydroxy-2-methylanthraquinone

PubChem CID: 99300

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Compound Synonyms 1,4-Dihydroxy-2-methylanthraquinone, 2589-39-1, 1,4-dihydroxy-2-methylanthracene-9,10-dione, 1,4-dihydroxy-2-methyl-9,10-anthraquinone, 2-Methyl-1,4-dihydroxyanthraquinone, 9,10-Anthracenedione, 1,4-dihydroxy-2-methyl-, V02O0Q7MPT, 9,10-Anthracenedione,1,4-dihydroxy-2-methyl-, 1,4-Dihydroxy-3-methylanthraquinone, NSC-208739, CCRIS 6436, NSC 208739, Methylchinizarin, 2-METHYLQUINIZARIN, 3-METHYLQUINIZARIN, UNII-V02O0Q7MPT, SCHEMBL595078, 9, 1,4-dihydroxy-2-methyl-, 9,10-Anthracenedione, 1,4-dihydroxy-2-methyl- (9CI), CHEBI:28677, DTXSID30180541, JXHLSZPLSSDYCF-UHFFFAOYSA-N, NSC208739, DS-006090, 2-methyl-1,4-dihydroxy-9,10-anthraquinone, E87925, ANTHRAQUINONE, 1,4-DIHYDROXY-2-METHYL-, 1,4-DIHYDROXY-2-METHYL-9,10-ANTHRACENEDIONE, Q27103832
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 74.6
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2C(C)C2CCCCC12
Np Classifier Class Anthraquinones and anthrones
Deep Smiles OccC)cccc6C=O)cccccc6C%10=O)))))))))))O
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 405.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,4-dihydroxy-2-methylanthracene-9,10-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 3.6
Gsk 4 400 Rule True
Molecular Formula C15H10O4
Scaffold Graph Node Bond Level O=C1c2ccccc2C(=O)c2ccccc21
Prediction Swissadme 0.0
Inchi Key JXHLSZPLSSDYCF-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0666666666666666
Logs -4.167
Rotatable Bond Count 0.0
Logd 2.516
Synonyms 1,4-dihydroxy-2-methyl anthraquinone, 1,4-dihydroxy-2-methyl-anthraquinone, 1,4-dihydroxy-2-methylanthraquinone, 1,4-dihydroxytectoquinone
Esol Class Moderately soluble
Functional Groups cC(c)=O, cO
Compound Name 1,4-Dihydroxy-2-methylanthraquinone
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 -4.1642626210526315
Inchi InChI=1S/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3
Smiles CC1=CC(=C2C(=C1O)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

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