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9-Acetoxy-8,10-Dehydrothymol 3-O-Tiglate

PubChem CID: 10869933

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Compound Synonyms 9-acetoxy-8,10-dehydrothymol 3-O-tiglate, CHEBI:67427, [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate, (2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl) (E)-2-methylbut-2-enoate, CHEMBL1795991, 9-Acetoxy-8,10-dehydrothymol 3-O-tiglic acid, Q27135891
Topological Polar Surface Area 52.6
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 21.0
Isotope Atom Count 0.0
Molecular Complexity 436.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate
Prediction Hob 1.0
Xlogp 4.0
Molecular Formula C17H20O4
Prediction Swissadme 1.0
Inchi Key YQTJNXJVGGXRFW-WUXMJOGZSA-N
Fcsp3 0.2941176470588235
Logs -3.511
Rotatable Bond Count 7.0
Logd 2.798
Compound Name 9-Acetoxy-8,10-Dehydrothymol 3-O-Tiglate
Prediction Hob Swissadme 1.0
Exact Mass 288.136
Formal Charge 0.0
Monoisotopic Mass 288.136
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 288.34
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -3.8719551714285716
Inchi InChI=1S/C17H20O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9H,4,10H2,1-3,5H3/b12-6+
Smiles C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C(=C)COC(=O)C
Nring 1.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Aphanamixis Polystachya (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Callicarpa Bodinieri (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Flabellata (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Manilkara Hexandra (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Phaulopsis Imbricata (Plant) Rel Props:Source_db:npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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