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[5-(5-Butanoyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] butanoate

PubChem CID: 10885755

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Compound Synonyms CHEMBL514284
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 839.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [5-(5-butanoyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] butanoate
Prediction Hob 0.0
Xlogp 4.4
Molecular Formula C27H30O10
Prediction Swissadme 0.0
Inchi Key WEPRDNVSYAUHGJ-UHFFFAOYSA-N
Fcsp3 0.3703703703703703
Logs -5.689
Rotatable Bond Count 13.0
Logd 3.455
Compound Name [5-(5-Butanoyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] butanoate
Prediction Hob Swissadme 0.0
Exact Mass 514.184
Formal Charge 0.0
Monoisotopic Mass 514.184
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 514.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.917567400000003
Inchi InChI=1S/C27H30O10/c1-7-9-20(28)35-17-13-15(11-12-16(17)31-3)24-27(34-6)23(30)22-18(36-24)14-19(32-4)25(33-5)26(22)37-21(29)10-8-2/h11-14H,7-10H2,1-6H3
Smiles CCCC(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC(=O)CCC)OC)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Negundo (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Vitex Altissima (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Vitex Glabrata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Vitex Leucoxylon (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Vitex Limonifolia (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Vitex Lucens (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Vitex Madiensis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Vitex Paniculata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Vitex Peduncularis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Vitex Pinnata (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vitex Quinata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Vitex Rotundifolia (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Vitex Trifolia (Plant) Rel Props:Reference:
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