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Anthragallol

PubChem CID: 11768

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Compound Synonyms Anthragallol, 602-64-2, Anthracene brown, Anthragallic acid, 1,2,3-Trihydroxyanthraquinone, Antragallol, Alizarine Brown HD, 1,2,3-trihydroxyanthracene-9,10-dione, Alizarine Brown R, Anthracene Brown G, Anthracene Brown N, Anthracene Brown S, Antracromo Brown D, Anthracene Brown FD, Anthracene Brown FF, Anthracene Brown WH, Anthracene Brown WL, C.I. Mordant Brown 42, Chrome Fast Brown FC, Mitsui Anthracene Brown, Anthracene Printing Brown, 1,2,3-Trihydroxy-9,10-anthracenedione, 9,10-Anthracenedione, 1,2,3-trihydroxy-, C.I. 58200, CCRIS 5595, ANTHRAQUINONE, 1,2,3-TRIHYDROXY-, EINECS 210-022-4, NSC 31754, BRN 2058042, CHEBI:2755, AI3-00802, NSC31754, ANTHRAGALLOL [MI], NSC-31754, 1,2,3-trihydroxy-9,10-anthraquinone, CHEMBL192032, 845J3299E1, DTXSID80208946, 4-08-00-03567 (Beilstein Handbook Reference), ANTHRACENE BROWN, WATER SOLUBLE, ACID BROWN, Alizarin Brown R, UNII-845J3299E1, 1,3-Trihydroxyanthraquinone, 9, 1,2,3-trihydroxy-, 1,2,3Trihydroxyanthraquinone, SCHEMBL555230, Anthraquinone,2,3-trihydroxy-, Anthraquinone, 1,2,3trihydroxy, 1,2,3-Trihydroxy-Anthraquinone, DTXCID30131437, 1,2,3Trihydroxy9,10anthracenedione, BDBM50400184, 1,3-Trihydroxy-9,10-anthracenedione, AKOS022507284, 1,3,10-trihydroxy-2,9-anthraquinone, 1,9,10-trihydroxy-2,3-anthraquinone, 2,3,9-trihydroxy-1,10-anthraquinone, 3,4,10-trihydroxy-2,9-anthraquinone, 3,9,10-trihydroxy-1,2-anthraquinone, FA17944, 1,2,3-Trihydroxyanthra-9,10-quinone, 9,10Anthracenedione, 1,2,3trihydroxy, DA-61080, PD119402, HY-119840, CS-0078110, NS00021241, 9,10Anthracenedione, 1,2,3trihydroxy (9CI), G67840, 9,10-Anthracenedione, 1,2,3-trihydroxy-(9CI), Q5413057, 1,2,3-trihydroxy-9,10-dihydroanthracene-9,10-dione, 1,2,3-Trihydroxy-9,10-anthracenedione, 1,2,3-Trihydroxy-9,10-anthraquinone, 1,2,3-Trihydroxyanthraquinone, 210-022-4
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 94.8
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 O=Ccccccc6C=O)cc%10cO)ccc6)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 407.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., P10415, Q07820
Iupac Name 1,2,3-trihydroxyanthracene-9,10-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT980, NPT57
Xlogp 2.4
Gsk 4 400 Rule True
Molecular Formula C14H8O5
Scaffold Graph Node Bond Level O=C1c2ccccc2C(=O)c2ccccc21
Prediction Swissadme 0.0
Inchi Key AHKDJQYHVWSRLT-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -3.535
Rotatable Bond Count 0.0
Logd 1.587
Synonyms anthragallol
Esol Class Soluble
Functional Groups cC(c)=O, cO
Compound Name Anthragallol
Prediction Hob Swissadme 0.0
Exact Mass 256.037
Formal Charge 0.0
Monoisotopic Mass 256.037
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 256.209
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 -3.3763890210526313
Inchi InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H
Smiles C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)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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