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Questinol

PubChem CID: 147621

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Compound Synonyms Questinol, 35688-09-6, 1,6-dihydroxy-3-(hydroxymethyl)-8-methoxyanthracene-9,10-dione, 1,6-Dihydroxy-3-(hydroxymethyl)-8-methoxy-9,10-anthracenedione, 9,10-Anthracenedione, 1,6-dihydroxy-3-(hydroxymethyl)-8-methoxy-, omega-Hydroxymethylemodin, Questinol_120239, SCHEMBL16226232, CHEBI:81349, DTXSID50189192, HY-N8359, KBA68809, AKOS040762261, DA-57302, CS-0143551, C17811, 1,6-Dihydroxy-3-hydroxymethyl-8-methoxyanthraquinone, Q27155288, 1,6-dihydroxy-3-(hydroxymethyl)-8-methoxy-9,10-dihydroanthracene-9,10-dione
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 104.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2C(C)C2CCCCC12
Np Classifier Class Anthraquinones and anthrones
Deep Smiles OCcccO)ccc6)C=O)ccC6=O))cOC))ccc6)O
Heavy Atom Count 22.0
Classyfire Class Anthracenes
Description Isolated from roots of Polygonum cuspidatum (Japanese knotweed). Questinol is found in green vegetables.
Scaffold Graph Node Level OC1C2CCCCC2C(O)C2CCCCC12
Classyfire Subclass Anthraquinones
Isotope Atom Count 0.0
Molecular Complexity 464.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,6-dihydroxy-3-(hydroxymethyl)-8-methoxyanthracene-9,10-dione
Prediction Hob 1.0
Class Anthracenes
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 1.8
Superclass Benzenoids
Subclass Anthraquinones
Gsk 4 400 Rule True
Molecular Formula C16H12O6
Scaffold Graph Node Bond Level O=C1c2ccccc2C(=O)c2ccccc21
Prediction Swissadme 0.0
Inchi Key SNBGJGNOQURXCI-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.125
Logs -3.945
Rotatable Bond Count 2.0
State Solid
Logd 2.136
Synonyms 1,6-Dihydroxy-3-(hydroxymethyl)-8-methoxy-9,10-anthracenedione, 1,6-Dihydroxy-3-hydroxymethyl-8-methoxyanthraquinone, Questinol, questinol
Esol Class Soluble
Functional Groups CO, cC(c)=O, cO, cOC
Compound Name Questinol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 300.063
Formal Charge 0.0
Monoisotopic Mass 300.063
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 300.26
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.1009855636363635
Inchi InChI=1S/C16H12O6/c1-22-12-5-8(18)4-10-14(12)16(21)13-9(15(10)20)2-7(6-17)3-11(13)19/h2-5,17-19H,6H2,1H3
Smiles COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3O)CO)O
Nring 3.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Hydroxyanthraquinones
Np Classifier Superclass Polycyclic aromatic polyketides