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(E)-1-[3-[[2,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4,6-dihydroxy-2-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

PubChem CID: 72706828

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Topological Polar Surface Area 174.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 48.0
Isotope Atom Count 0.0
Molecular Complexity 1130.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (E)-1-[3-[[2,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4,6-dihydroxy-2-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Prediction Hob 0.0
Xlogp 8.2
Molecular Formula C38H36O10
Prediction Swissadme 0.0
Inchi Key APLQHKFDFPAOOQ-ODPUSEOTSA-N
Fcsp3 0.1578947368421052
Logs -3.206
Rotatable Bond Count 12.0
Logd 3.305
Compound Name (E)-1-[3-[[2,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4,6-dihydroxy-2-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Prediction Hob Swissadme 0.0
Exact Mass 652.231
Formal Charge 0.0
Monoisotopic Mass 652.231
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 652.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Esol -8.643315200000002
Inchi InChI=1S/C38H36O10/c1-21(2)5-16-26-35(45)28(38(48-4)34(36(26)46)30(42)18-11-23-8-14-25(40)15-9-23)19-27-31(43)20-32(44)33(37(27)47-3)29(41)17-10-22-6-12-24(39)13-7-22/h5-15,17-18,20,39-40,43-46H,16,19H2,1-4H3/b17-10+,18-11+
Smiles CC(=CCC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)CC3=C(C(=C(C=C3O)O)C(=O)/C=C/C4=CC=C(C=C4)O)OC)O)C
Nring 4.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients
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