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1-[(3S)-3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

PubChem CID: 162859120

Connections displayed (default: 10).
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Prediction Swissadme 1.0
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Inchi Key QEQFJQHKUGWUJK-SFHVURJKSA-N
Fcsp3 0.2857142857142857
Rotatable Bond Count 4.0
Heavy Atom Count 27.0
Compound Name 1-[(3S)-3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Prediction Hob Swissadme 1.0
Exact Mass 370.142
Formal Charge 0.0
Monoisotopic Mass 370.142
Isotope Atom Count 0.0
Molecular Complexity 551.0
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 370.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 1.0
Iupac Name 1-[(3S)-3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Prediction Hob 1.0
Esol -4.0661750888888895
Inchi InChI=1S/C21H22O6/c1-21(2)18(25)10-14-16(24)11-17(26-3)19(20(14)27-21)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/t18-/m0/s1
Smiles CC1([C@H](CC2=C(O1)C(=C(C=C2O)OC)C(=O)C=CC3=CC=C(C=C3)O)O)C
Xlogp 3.0
Defined Bond Stereocenter Count 0.0
Molecular Formula C21H22O6

  • 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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