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3-methyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]butan-1-one

PubChem CID: 162861579

Connections displayed (default: 10).
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Topological Polar Surface Area 258.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 718.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 3-methyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]butan-1-one
Prediction Hob 0.0
Xlogp -2.6
Molecular Formula C23H34O14
Prediction Swissadme 0.0
Inchi Key DRLAPSKCRWHFCG-OMWLIWTLSA-N
Fcsp3 0.6956521739130435
Logs -1.535
Rotatable Bond Count 7.0
Logd -0.561
Compound Name 3-methyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]butan-1-one
Prediction Hob Swissadme 0.0
Exact Mass 534.195
Formal Charge 0.0
Monoisotopic Mass 534.195
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 534.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -1.1928682000000013
Inchi InChI=1S/C23H34O14/c1-6(2)3-7(26)10-15(29)11(22-20(34)18(32)13(27)8(4-24)36-22)17(31)12(16(10)30)23-21(35)19(33)14(28)9(5-25)37-23/h6,8-9,13-14,18-25,27-35H,3-5H2,1-2H3/t8-,9-,13-,14-,18+,19+,20-,21-,22+,23+/m1/s1
Smiles CC(C)CC(=O)C1=C(C(=C(C(=C1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 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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