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Citreorosein

PubChem CID: 361512

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Compound Synonyms Citreorosein, Omega-hydroxyemodin, 481-73-2, 1,3,8-Trihydroxy-6-hydroxymethylanthraquinone, 1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione, .omega.-Hydroxyemodin, w-Hydroxyemodin, 9,10-Anthracenedione, 1,3,8-trihydroxy-6-(hydroxymethyl)-, CHEBI:81348, 1,3,8-Trihydroxy-6-(hydroxymethyl)anthra-9,10-quinone, CHEMBL290932, O2H2Z421AP, NSC624612, NSC-624612, 1,3,8-TRIHYDROXY-6-(HYDROXYMETHYL)-9,10-DIHYDROANTHRACENE-9,10-DIONE, CCRIS 1319, UNII-O2H2Z421AP, Anthraquinone, 1,3,8-trihydroxy-6-(hydroxymethyl)-Hydroxyemodin, NSC 624612, omega-Hydroxyemodin, HYDROXYEMODIN, HYDROXYEMODIN, .OMEGA.-, SCHEMBL18048123, ACon1_001349, GTPL11005, DTXSID60197420, AAA48173, HY-N3592, BDBM50020376, AKOS028108661, FS-9919, NCGC00180600-01, AC-37073, DA-62351, CS-0023907, NS00067889, C17810, F21513, BRD-K95337480-001-01-4, Q27155287, 1,3,8-TRIHYDROXY-6-(HYDROXYMETHYL)ANTHRAQUINONE, 1,3,8-Trihydroxy-6-(hydroxymethyl)-9,10-Anthracenedione, ANTHRAQUINONE, 1,3,8-TRIHYDROXY-6-(HYDROXYMETHYL)-, Anthraquinone, 1,3,8-trihydroxy-6-(hydroxymethyl)-ydroxyemodin, NSC 624612, -Hydroxyemodin
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 115.0
Hydrogen Bond Donor Count 4.0
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))cO)ccc6)O
Heavy Atom Count 21.0
Classyfire Class Anthracenes
Description Found in roots of Polygonum cuspidatum (Japanese knotweed)
Scaffold Graph Node Level OC1C2CCCCC2C(O)C2CCCCC12
Classyfire Subclass Anthraquinones
Isotope Atom Count 0.0
Molecular Complexity 449.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P08419, P08246, P08311, P0A0I7
Iupac Name 1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione
Prediction Hob 1.0
Class Anthracenes
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 1.5
Superclass Benzenoids
Subclass Anthraquinones
Gsk 4 400 Rule True
Molecular Formula C15H10O6
Scaffold Graph Node Bond Level O=C1c2ccccc2C(=O)c2ccccc21
Prediction Swissadme 0.0
Inchi Key YQHZABGPIPECSQ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0666666666666666
Logs -3.921
Rotatable Bond Count 1.0
State Solid
Logd 1.625
Synonyms .omega.-hydroxyemodin, 1,3,8-Trihydroxy-6-(hydroxymethyl)-9,10-anthracenedione, 1,3,8-Trihydroxy-6-(hydroxymethyl)anthra-9,10-quinone, 9,10-Anthracenedione, 1,3,8-trihydroxy-6-(hydroxymethyl)-, Citreorosein, omega-Hydroxyemodin, w-Hydroxyemodin, Omega-hydroxyemodin, W-Hydroxyemodin, 1,3,8-Trihydroxy-6-hydroxymethylanthraquinone, citreorosein
Esol Class Soluble
Functional Groups CO, cC(c)=O, cO
Compound Name Citreorosein
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 286.048
Formal Charge 0.0
Monoisotopic Mass 286.048
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 286.24
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 -2.8976389428571423
Inchi InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2
Smiles C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)CO
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