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1,4,5,6-Tetrahydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one

PubChem CID: 10426622

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Compound Synonyms CHEMBL4104006, Subelliptenone F, 1,4,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one, BDBM50268302
Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 518.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,4,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one
Nih Violation False
Prediction Hob 1.0
Target Id NPT178
Xlogp 4.0
Is Pains True
Molecular Formula C18H16O6
Prediction Swissadme 0.0
Inchi Key DUEPHQIDRAQTIM-UHFFFAOYSA-N
Fcsp3 0.1666666666666666
Rotatable Bond Count 2.0
Compound Name 1,4,5,6-Tetrahydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one
Prediction Hob Swissadme 0.0
Exact Mass 328.095
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 328.095
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 328.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -5.0606506666666675
Inchi InChI=1S/C18H16O6/c1-4-18(2,3)9-7-11(20)17-12(14(9)22)13(21)8-5-6-10(19)15(23)16(8)24-17/h4-7,19-20,22-23H,1H2,2-3H3
Smiles CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C(=C(C=C3)O)O)O
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients
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