This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(1S,5R,13S)-9,17,19-trihydroxy-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: 162910872

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 914.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1S,5R,13S)-9,17,19-trihydroxy-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 4.9
Molecular Formula C30H22O9
Prediction Swissadme 0.0
Inchi Key FMSQIJANAVPSHL-JHIRXSEKSA-N
Fcsp3 0.1666666666666666
Logs -3.801
Rotatable Bond Count 2.0
Logd 3.365
Compound Name (1S,5R,13S)-9,17,19-trihydroxy-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 526.126
Formal Charge 0.0
Monoisotopic Mass 526.126
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 526.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -6.533566015384618
Inchi InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(29(19)37-22)27-28(36)25-21(35)11-18(33)12-23(25)38-30(27,39-24)15-3-7-17(32)8-4-15/h1-8,11-13,22,27,31-35H,9-10H2/t22-,27+,30+/m1/s1
Smiles C1CC2=C(C3=C(C=C2O)O[C@]4([C@@H]3C(=O)C5=C(C=C(C=C5O4)O)O)C6=CC=C(C=C6)O)O[C@H]1C7=CC=C(C=C7)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
Back to Browse   Back to Home