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(2S)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-one

PubChem CID: 92466671

Connections displayed (default: 10).
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Topological Polar Surface Area 115.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 473.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (2S)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-one
Prediction Hob 1.0
Xlogp 2.1
Molecular Formula C21H26O8
Prediction Swissadme 0.0
Inchi Key OBLZEQONZQCOAS-IBGZPJMESA-N
Fcsp3 0.3809523809523809
Logs -4.222
Rotatable Bond Count 11.0
Logd 1.668
Compound Name (2S)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-one
Prediction Hob Swissadme 0.0
Exact Mass 406.163
Formal Charge 0.0
Monoisotopic Mass 406.163
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 406.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -3.2945790965517254
Inchi InChI=1S/C21H26O8/c1-26-16-9-13(5-4-8-22)6-7-15(16)29-19(12-23)20(24)14-10-17(27-2)21(25)18(11-14)28-3/h6-7,9-11,19,22-23,25H,4-5,8,12H2,1-3H3/t19-/m0/s1
Smiles COC1=CC(=CC(=C1O)OC)C(=O)[C@H](CO)OC2=C(C=C(C=C2)CCCO)OC
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Carpinifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Ludoviciana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cleistopholis Staudtii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dipteryx Odorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Echinacea Pallida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Galium Dasypodum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Helichrysum Lepidissimum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Helleborus Multifidus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Hopea Utilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Hypericum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Leuzea Centauroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Litsea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Mesembryanthemum Expansum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Osmorhiza Aristata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Psychotria Serpens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Pycnandra Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Scabiosa Succisa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Stipa Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Vernonia Anisochaetoides (Plant) Rel Props:Source_db:cmaup_ingredients
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