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Rubiadin

PubChem CID: 124062

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Compound Synonyms Rubiadin, 117-02-2, 1,3-dihydroxy-2-methylanthracene-9,10-dione, 9,10-Anthracenedione, 1,3-dihydroxy-2-methyl-, Rubiadine, 1,3-dihydroxy-2-methylanthraquinone, CCRIS 4533, CHEBI:69533, CY0UH3X06R, 1,3-dihydroxy-2-methyl-9,10-anthracenedione, RUBIADIN [MI], DTXSID90151651, 1,3-dihydroxy-2-methyl-anthracene-9,10-dione, C.I. 75350, ANTHRAQUINONE, 1,3-DIHYDROXY-2-METHYL-, 1,3-dihydroxy-2-methyl-9,10-anthraquinone, UNII-CY0UH3X06R, MFCD02752095, Rubiadin (Standard), Rubiadin, analytical standard, CHEMBL251251, SCHEMBL1426928, DTXCID4074142, HY-N0444R, IRZTUXPRIUZXMP-UHFFFAOYSA-N, AAA11702, HY-N0444, 1,3-Dihydroxy-2-methylanthraquinone', AKOS015914028, AC-34383, AS-79868, DB-025540, 1,3-dihydroxy-2-methylanthra-9,10-quinone, CS-0008978, NS00094830, A1-06841, Q15633911
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 O=Ccccccc6C=O)cc%10cO)ccc6)O))C
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
Uniprot Id n.a.
Iupac Name 1,3-dihydroxy-2-methylanthracene-9,10-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 3.1
Gsk 4 400 Rule True
Molecular Formula C15H10O4
Scaffold Graph Node Bond Level O=C1c2ccccc2C(=O)c2ccccc21
Prediction Swissadme 0.0
Inchi Key IRZTUXPRIUZXMP-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0666666666666666
Logs -4.067
Rotatable Bond Count 0.0
Logd 2.571
Synonyms 1,3-dihydroxy-2-methylanthraquinone, rubiadin
Esol Class Soluble
Functional Groups cC(c)=O, cO
Compound Name Rubiadin
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 -3.817762621052631
Inchi InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3
Smiles CC1=C(C=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

  • 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:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Croton Penduliflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Croton Steenkampianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Daphne Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Eriostemon Brucei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Galium Verum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17050180
  • 8. Outgoing r'ship FOUND_IN to/from Garcinia Cantleyana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Gynochthodes Umbellata (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Hymenodictyon Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Hymenodictyon Orixense (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042084; ISBN:9789327275590
  • 12. Outgoing r'ship FOUND_IN to/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Knoxia Valerianoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Litsea Konishii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Lonicera Korolkowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Lychnophora Columnaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Melilotus Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21945525
  • 19. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21945525
  • 20. Outgoing r'ship FOUND_IN to/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Morinda Coreia (Plant) Rel Props:Reference:ISBN:9770972795006
  • 22. Outgoing r'ship FOUND_IN to/from Morinda Umbellata (Plant) Rel Props:Source_db:npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Populus Tomentosa (Plant) Rel Props:Source_db:npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Portulaca Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Prismatomeris Albidiflora (Plant) Rel Props:Reference:ISBN:9788185042114
  • 26. Outgoing r'ship FOUND_IN to/from Pteris Aquilina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Rhamnus Nakaharai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Rhynchotechum Vestitum (Plant) Rel Props:Reference:ISBN:9788185042145
  • 29. Outgoing r'ship FOUND_IN to/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Rubia Tinctorum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093
  • 31. Outgoing r'ship FOUND_IN to/from Rubia Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Senna Auriculata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172360481; ISBN:9788185042114
  • 34. Outgoing r'ship FOUND_IN to/from Senna Multijuga (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114
  • 35. Outgoing r'ship FOUND_IN to/from Vepris Louisii (Plant) Rel Props:Source_db:npass_chem_all
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