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Thamnosmonin

PubChem CID: 312089

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Compound Synonyms Thamnosmonin, 60094-90-8, 6-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one, 6-(1,2-Dihydroxy-3-methyl-3-butenyl)-7-methoxy-2H-1-benzopyran-2-one, NSC 284685, 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxy-3-methyl-3-butenyl)-7-methoxy-, 6-(1,2-Dihydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-chromen-2-one, COUMARIN (I), starbld0007293, CHEMBL498094, DTXSID40975521, KCA09490, BDBM50480262, HY-N12548, NSC220196, NSC284685, AKOS040763011, NSC-220196, NSC-284685, DB-296285, CS-0928913, 6-(1,2-dihydroxy-3-methyl-but-3-enyl)-7-methoxy-chromen-2-one, 6-(1,2-Dihydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-1-benzopyran-2-one
Topological Polar Surface Area 76.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 20.0
Isotope Atom Count 0.0
Molecular Complexity 416.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q72547
Iupac Name 6-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
Prediction Hob 1.0
Xlogp 1.6
Molecular Formula C15H16O5
Prediction Swissadme 1.0
Inchi Key PMZIJDMODGMWOR-UHFFFAOYSA-N
Fcsp3 0.2666666666666666
Logs -2.685
Rotatable Bond Count 4.0
Logd 1.466
Compound Name Thamnosmonin
Prediction Hob Swissadme 1.0
Exact Mass 276.1
Formal Charge 0.0
Monoisotopic Mass 276.1
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 276.28
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -1.6337855999999995
Inchi InChI=1S/C15H16O5/c1-8(2)14(17)15(18)10-6-9-4-5-13(16)20-11(9)7-12(10)19-3/h4-7,14-15,17-18H,1H2,2-3H3
Smiles CC(=C)C(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Asparagus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Dendrobium Chrysanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Eupatorium Odoratum (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Ficus Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Hydrocotyle Sibthorpioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Impatiens Siculifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Melilotus Officinalis (Plant) Rel Props:Source_db:npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Oldenlandia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Picea Abies (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Syringa Pinnafolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Verbascum Thapsus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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