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1,3-Dihydroxyanthraquinone

PubChem CID: 196978

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Compound Synonyms Xanthopurpurin, 518-83-2, 1,3-Dihydroxyanthraquinone, Purpuro, 1,3-dihydroxyanthracene-9,10-dione, Purpuroxathin, Purpuroxathine, Xanthopurpin, Purpuroxanthin, 1,3-Dihydroxy-9,10-anthracenedione, 1,3-dihydroxy-9,10-anthraquinone, CCRIS 3523, Anthraquinone, 1,3-dihydroxy-, 9,10-Anthracenedione, 1,3-dihydroxy-, UNII-9RBB2G1GQB, 9RBB2G1GQB, 9,10-Anthracenedione,1,3-dihydroxy-, BRN 1979394, XANTHOPURPURINE, CHEBI:37502, C.I. 75340, 1,3-Dihydroxy-Anthraquinone, 4-08-00-03259 (Beilstein Handbook Reference), 1,3-DIHYDROXY-9,10-DIHYDROANTHRACENE-9,10-DIONE, C14H8O4, Purpuro (Ligand 1), 9,10-Anthracenedione, 1,3-dihydroxy- (9CI), CHEMBL372711, SCHEMBL1426707, DTXSID6075431, GLXC-17927, HY-N7619, BDBM50400183, AKOS015963955, DA-59800, MS-23397, 1,3-Dihydroxy-9,10-anthracenedione, 9CI, CS-0134802, NS00014405, G12328, Q4545678, InChI=1/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16
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 OcccO)ccc6)C=O)ccC6=O))cccc6
Heavy Atom Count 18.0
Classyfire Class Anthracenes
Description obtained from Asperula odorata (sweet wooddruff). Xanthopurpurin is found in tea, herbs and spices, and beverages.
Scaffold Graph Node Level OC1C2CCCCC2C(O)C2CCCCC12
Classyfire Subclass Anthraquinones
Isotope Atom Count 0.0
Molecular Complexity 378.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., P10415, Q07820
Iupac Name 1,3-dihydroxyanthracene-9,10-dione
Prediction Hob 1.0
Class Anthracenes
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT980, NPT57
Xlogp 3.2
Superclass Benzenoids
Subclass Anthraquinones
Gsk 4 400 Rule True
Molecular Formula C14H8O4
Scaffold Graph Node Bond Level O=C1c2ccccc2C(=O)c2ccccc21
Prediction Swissadme 0.0
Inchi Key WPWWKBNOXTZDQJ-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0
Logs -4.931
Rotatable Bond Count 0.0
State Solid
Logd 2.753
Synonyms 1,3-dihydroxy-9,10-anthracenedione, 1,3-Dihydroxy-9,10-anthracenedione, 9CI, 1,3-dihydroxy-9,10-anthraquinone, 1,3-Dihydroxy-anthraquinone, 1,3-dihydroxyanthracene-9,10-dione, 1,3-Dihydroxyanthraquinone, 2-(Methoxymethyl)-1,3-dihydroxyanthraquinone, 9,10-Anthracenedione, 1,3-dihydroxy-, 9,10-Anthracenedione, 1,3-dihydroxy- (9CI), Anthraquinone, 1,3-dihydroxy-, Lucidin omega-methyl ether, Purpuro, Purpuroxanthin, Purpuroxanthine, Purpuroxathin, Purpuroxathine, Xanthopurpin, Xanthopurpurin, 1,3-Dihydroxy-9,10-anthracenedione, 1,3-Dihydroxy-9,10-anthraquinone, 1,3-Dihydroxy-9,10-anthracenedione, 9ci, 1,3-Dihydroxyanthracene-9,10-dione, 9,10-Anthracenedione, 1,3-dihydroxy- (9ci), 1,3-dihydroxyanthraquinone, purpuroxanthin(xanthopurpurin), xanthopurpurin
Esol Class Soluble
Functional Groups cC(c)=O, cO
Compound Name 1,3-Dihydroxyanthraquinone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 240.042
Formal Charge 0.0
Monoisotopic Mass 240.042
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 240.21
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 -3.813460133333333
Inchi InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H
Smiles C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)O)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

  • 1. Outgoing r'ship FOUND_IN to/from Alangium Platanifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Asperula Odora (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Asperula Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Croton Penduliflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Gynochthodes Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Knoxia Valerianoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Litsea Konishii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Lychnophora Columnaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Morinda Umbellata (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Populus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Rubia Tinctorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Rubia Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Vepris Louisii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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