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5,9-Dihydroxy-2,2,11,11-tetramethyl-8-(3-methyl-2-butenyl)-2H-dipyrano[2,3-a:2',3'-j]xanthen-14(11H)-one

PubChem CID: 71437595

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Compound Synonyms SCHEMBL17056914, 5,9-Dihydroxy-2,2,11,11-tetramethyl-8-(3-methyl-2-butenyl)-2H-dipyrano[2,3-a:2',3'-j]xanthen-14(11H)-one
Topological Polar Surface Area 85.2
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 912.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 10,16-dihydroxy-6,6,19,19-tetramethyl-15-(3-methylbut-2-enyl)-5,13,18-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),7,10,14,16,20-octaen-2-one
Nih Violation False
Prediction Hob 0.0
Xlogp 6.0
Is Pains False
Molecular Formula C28H28O6
Prediction Swissadme 0.0
Inchi Key SXEDVIARGLQKDJ-UHFFFAOYSA-N
Fcsp3 0.3214285714285714
Rotatable Bond Count 2.0
Compound Name 5,9-Dihydroxy-2,2,11,11-tetramethyl-8-(3-methyl-2-butenyl)-2H-dipyrano[2,3-a:2',3'-j]xanthen-14(11H)-one
Prediction Hob Swissadme 0.0
Exact Mass 460.189
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 460.189
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 460.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -7.007067082352942
Inchi InChI=1S/C28H28O6/c1-14(2)7-8-17-22(30)26-16(10-12-28(5,6)34-26)20-23(31)21-19(32-24(17)20)13-18(29)15-9-11-27(3,4)33-25(15)21/h7,9-13,29-30H,8H2,1-6H3
Smiles CC(=CCC1=C2C(=C3C=CC(OC3=C1O)(C)C)C(=O)C4=C(O2)C=C(C5=C4OC(C=C5)(C)C)O)C
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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