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2,3,8-Tri-O-methylellagic acid

PubChem CID: 5281860

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Compound Synonyms 1617-49-8, 2,3,8-Tri-O-methylellagic acid, 3,7,8-Tri-O-methylellagic acid, NSC 333299, CHEBI:1368, CHEMBL451476, 3,3',4-O-Trimethylellagic acid, 3,4,3'-Tri-O-methylellagic acid, 6-hydroxy-7,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione, C10836, 3,3',4-tri-o-methylellagic acid, NSC-333299, [1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2-hydroxy-3,7,8-trimethoxy-, 3,3',4-Tri-O-methylellagic acid, 3,3',4'-Trimethoxyellagic acid, 3,4,3'-Tri-O-methylellagic acid, Ellagic acid 3,3',4-trimethyl ether, ELLAGIC ACID, 3,3',4-TRI-O-METHYL, (1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2-hydroxy-3,7,8-trimethoxy-, D3NBF2EA6P, SureCN941424, SCHEMBL941424, 2,3,8-Tri-O-methylellagicacid, DTXSID60167224, 3,3',4'-Trimethoxyellagic acid, BAA61749, HY-N1652, BDBM50463328, NSC333299, AKOS032948448, Ellagic acid 3,3',4-trimethyl ether, ELLAGIC ACID,3',4-TRI-O-METHYL, DA-69638, FS-10445, Q27105446, Diphenic acid, 4,6,6'-trihydroxy-4',5,5'-trimethoxy-, di-delta-lactone, 2-Hydroxy-3,7,8-trimethoxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 13-hydroxy-6,7,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.0?,(1)?.0(1)(1),(1)?]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione, 6-hydroxy-7,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.0^{4,16.0^{11,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione, 6-hydroxy-7,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.0{4,16.0{11,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Topological Polar Surface Area 101.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 565.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 6-hydroxy-7,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Prediction Hob 1.0
Target Id NPT721
Xlogp 2.1
Molecular Formula C17H12O8
Prediction Swissadme 0.0
Inchi Key LXEQIOGTMDLLEC-UHFFFAOYSA-N
Fcsp3 0.1764705882352941
Logs -4.83
Rotatable Bond Count 3.0
Logd 2.003
Compound Name 2,3,8-Tri-O-methylellagic acid
Prediction Hob Swissadme 0.0
Exact Mass 344.053
Formal Charge 0.0
Monoisotopic Mass 344.053
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 344.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.9780050000000005
Inchi InChI=1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3
Smiles COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Sparsiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Agave Shawii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aglaia Elaeagnoidea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Ambrosia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ania Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Aristolochia Elegans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Astragalus Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Astrantia Major (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Camellia Sasanqua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Cardiospermum Halicacabum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Carpinus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Cassia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Centaurea Nigrescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Combretum Caffrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Coreopsis Fasciculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Crepis Foetida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Crinum Defixum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Cuphea Carthagenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Dioscoreophyllum Cumminsii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Dirca Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Dorstenia Lindeniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Drypetes Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Edgeworthia Gardneri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Eucalyptus Regnans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Euphorbia Iberica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Euphorbia Segetalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Garcinia Hombroniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Grindelia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Hopea Jucunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Khaya Grandifoliola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Micromonas Pusilla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Myrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 38. Outgoing r'ship FOUND_IN to/from Ozoroa Insignis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 39. Outgoing r'ship FOUND_IN to/from Parastrephia Lepidophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 40. Outgoing r'ship FOUND_IN to/from Penstemon Secundiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 41. Outgoing r'ship FOUND_IN to/from Phedimus Kamtschaticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 42. Outgoing r'ship FOUND_IN to/from Phlogacanthus Thyrsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 43. Outgoing r'ship FOUND_IN to/from Piper Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 44. Outgoing r'ship FOUND_IN to/from Plumbago Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 45. Outgoing r'ship FOUND_IN to/from Plumeria Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 46. Outgoing r'ship FOUND_IN to/from Polygala Ruwenzoriensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 47. Outgoing r'ship FOUND_IN to/from Pouzolzia Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 48. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 49. Outgoing r'ship FOUND_IN to/from Rosa Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients
  • 50. Outgoing r'ship FOUND_IN to/from Rumex Conglomeratus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 51. Outgoing r'ship FOUND_IN to/from Ruta Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 52. Outgoing r'ship FOUND_IN to/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 53. Outgoing r'ship FOUND_IN to/from Selinum Carvifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 54. Outgoing r'ship FOUND_IN to/from Senecio Desfontainei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 55. Outgoing r'ship FOUND_IN to/from Sidastrum Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 56. Outgoing r'ship FOUND_IN to/from Silene Inflata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 57. Outgoing r'ship FOUND_IN to/from Syncolostemon Parviflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 58. Outgoing r'ship FOUND_IN to/from Syzygium Jambos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 59. Outgoing r'ship FOUND_IN to/from Thesium Humile (Plant) Rel Props:Source_db:cmaup_ingredients
  • 60. Outgoing r'ship FOUND_IN to/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 61. Outgoing r'ship FOUND_IN to/from Tilia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 62. Outgoing r'ship FOUND_IN to/from Triglochin Maritima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 63. Outgoing r'ship FOUND_IN to/from Urtica Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 64. Outgoing r'ship FOUND_IN to/from Werneria Decora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 65. Outgoing r'ship FOUND_IN to/from Zanthoxylum Monophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
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