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(1R,5S,6R,13S)-1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one

PubChem CID: 15984107

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Topological Polar Surface Area 186.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 995.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1R,5S,6R,13S)-1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one
Prediction Hob 0.0
Xlogp 3.2
Molecular Formula C30H22O11
Prediction Swissadme 0.0
Inchi Key SJKVDYNUXFTAEE-RAVJEGGQSA-N
Fcsp3 0.1666666666666666
Logs -3.601
Rotatable Bond Count 2.0
Logd 2.542
Compound Name (1R,5S,6R,13S)-1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one
Prediction Hob Swissadme 0.0
Exact Mass 558.116
Formal Charge 0.0
Monoisotopic Mass 558.116
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 558.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -5.61353973170732
Inchi InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)39-26)29(38)28(37)24-20(35)9-17(33)10-22(24)40-30(29,41-23)14-3-7-16(32)8-4-14/h1-10,12,21,26,31-36,38H,11H2/t21-,26+,29-,30-/m1/s1
Smiles C1[C@H]([C@@H](OC2=C1C(=CC3=C2[C@]4(C(=O)C5=C(C=C(C=C5O[C@@]4(O3)C6=CC=C(C=C6)O)O)O)O)O)C7=CC=C(C=C7)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Caudatifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Baccharis Macraei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Chrysanthemum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cynoglossum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eugenia Sandwicensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lindera Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Marshallia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Mikania Goyazensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Oxytropis Ochrocephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Rumohra Adiantiformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Salacia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Serratula Strangulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Vernonia Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients
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