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(E)-1-[(3S,4S)-3,7-dihydroxy-4,5-dimethoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

PubChem CID: 162985250

Connections displayed (default: 10).
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Topological Polar Surface Area 105.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 748.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (E)-1-[(3S,4S)-3,7-dihydroxy-4,5-dimethoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Prediction Hob 1.0
Xlogp 4.9
Molecular Formula C27H32O7
Prediction Swissadme 1.0
Inchi Key LLCOWFPCADXBOH-LAVLBZEESA-N
Fcsp3 0.3703703703703703
Logs -2.855
Rotatable Bond Count 7.0
Logd 3.304
Compound Name (E)-1-[(3S,4S)-3,7-dihydroxy-4,5-dimethoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Prediction Hob Swissadme 1.0
Exact Mass 468.215
Formal Charge 0.0
Monoisotopic Mass 468.215
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 468.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Esol -5.605961670588237
Inchi InChI=1S/C27H32O7/c1-15(2)7-13-18-22(30)20(19(29)14-10-16-8-11-17(28)12-9-16)24(32-5)21-23(18)34-27(3,4)26(31)25(21)33-6/h7-12,14,25-26,28,30-31H,13H2,1-6H3/b14-10+/t25-,26-/m0/s1
Smiles CC(=CCC1=C(C(=C(C2=C1OC([C@H]([C@H]2OC)O)(C)C)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O)C
Nring 3.0
Defined Bond Stereocenter Count 1.0

  • 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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