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(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

PubChem CID: 5281767

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Compound Synonyms (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one, BSPBio_003590, MLS002473126, SCHEMBL242412, SCHEMBL23884897, (1z,4z,6e)-5-Hydroxy-1,7-Bis(4-Hydroxy-3-Methoxyphenyl)hepta-1,4,6-Trien-3-One, REGID_for_CID_5281767, ZIUSSTSXXLLKKK-KOBPDPAPSA-N, BDBM191758, HMS3884M12, US9187397, 1 (curcumin), 147556-16-9, AC3841, CCG-38787, s1848, STL453143, AKOS016350684, SDCCGMLS-0066836.P001, US9187397, 3a, NCGC00095321-01, NCGC00095321-02, NCGC00095321-03, CI-75300, SMR001397223, AB00052986_07, (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3-one, (1E,6E)-1,7-Bis(3-methoxy-4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one, CC9, InChI=1/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 567.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
Prediction Hob 0.0
Target Id NPT31, NPT78, NPT4245, NPT570, NPT30, NPT3517, NPT212, NPT109, NPT208, NPT627, NPT110, NPT280, NPT1090, NPT881, NPT761, NPT887, NPT958, NPT947, NPT233, NPT1146, NPT1062, NPT1143, NPT1144, NPT1063, NPT955, NPT948, NPT949, NPT3101, NPT954, NPT149, NPT48, NPT2930, NPT1038, NPT50, NPT51, NPT94, NPT792, NPT282, NPT45, NPT151, NPT539, NPT1566, NPT801, NPT798, NPT4252, NPT1674, NPT740, NPT1044, NPT677, NPT285, NPT198, NPT38, NPT1137, NPT1138, NPT2553, NPT152, NPT956, NPT1079, NPT668, NPT163, NPT74
Xlogp 4.0
Molecular Formula C21H20O6
Prediction Swissadme 0.0
Inchi Key ZIUSSTSXXLLKKK-KOBPDPAPSA-N
Fcsp3 0.0952380952380952
Logs -3.921
Rotatable Bond Count 7.0
Logd 2.82
Compound Name (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
Prediction Hob Swissadme 0.0
Exact Mass 368.126
Formal Charge 0.0
Monoisotopic Mass 368.126
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 368.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 3.0
Esol -4.498275888888889
Inchi InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-
Smiles COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)/O)O
Nring 2.0
Defined Bond Stereocenter Count 3.0

  • 1. Outgoing r'ship FOUND_IN to/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Zingiber Spectabile (Plant) Rel Props:Source_db:cmaup_ingredients
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