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Mesuagenin A

PubChem CID: 49870983

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Compound Synonyms MESUAGENIN A, CHEMBL1277495, 5-hydroxy-2-methyl-6-(3-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano(2,3-f)chromen-8-one, 5-hydroxy-2-methyl-6-(3-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one, BDBM50330754
Topological Polar Surface Area 72.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 888.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O42275
Iupac Name 5-hydroxy-2-methyl-6-(3-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one
Prediction Hob 0.0
Xlogp 7.1
Molecular Formula C30H32O5
Prediction Swissadme 0.0
Inchi Key STYQYOHXCPHKKX-UHFFFAOYSA-N
Fcsp3 0.3333333333333333
Logs -4.731
Rotatable Bond Count 7.0
Logd 4.969
Compound Name Mesuagenin A
Prediction Hob Swissadme 0.0
Exact Mass 472.225
Formal Charge 0.0
Monoisotopic Mass 472.225
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 472.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -6.684587914285716
Inchi InChI=1S/C30H32O5/c1-18(2)10-9-14-30(5)15-13-21-27(33)26(23(31)16-19(3)4)29-25(28(21)35-30)22(17-24(32)34-29)20-11-7-6-8-12-20/h6-8,10-13,15,17,19,33H,9,14,16H2,1-5H3
Smiles CC(C)CC(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)CCC=C(C)C)C(=CC(=O)O2)C4=CC=CC=C4
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aristolochia Elegans (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Dalea Elegans (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Desmodium Elegans (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Galium Elegans (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Gelsemium Elegans (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Helenium Elegans (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Liatris Elegans (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Lithocarpus Elegans (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Mesua Beccariana (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Mesua Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Mesua Racemosa (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Myricaria Elegans (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Smilax Elegans (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Stephania Elegans (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Thalictrum Elegans (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Zinnia Elegans (Plant) Rel Props:Reference:
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