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(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-methoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one

PubChem CID: 11351463

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Compound Synonyms CHEMBL517472
Topological Polar Surface Area 85.2
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 711.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-methoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
Nih Violation True
Prediction Hob 1.0
Xlogp 6.5
Is Pains False
Molecular Formula C27H32O6
Prediction Swissadme 0.0
Inchi Key KCIUHPNLNSGZBY-CKRLVEJWSA-N
Fcsp3 0.3703703703703703
Rotatable Bond Count 8.0
Compound Name (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-methoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 452.22
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 452.22
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 452.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Esol -6.614182309090911
Inchi InChI=1S/C27H32O6/c1-16(2)7-6-8-17(3)9-10-20-19(11-12-23(32-5)27(20)30)24-15-22(29)26-21(28)13-18(31-4)14-25(26)33-24/h7,9,11-14,24,28,30H,6,8,10,15H2,1-5H3/b17-9+/t24-/m0/s1
Smiles CC(=CCC/C(=C/CC1=C(C=CC(=C1O)OC)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O)/C)C
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Calodendrum Capense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Croton Caudatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Jacobaea Adonidifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Oxera Splendida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Stevia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
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