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(1R,5R,6R,13S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol

PubChem CID: 21123702

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Compound Synonyms Mahuannin D, ent-Apigeniflavan-(2alpha->7,4alpha->8)-epiafzelechin, LMPK12030014
Topological Polar Surface Area 149.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 872.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1R,5R,6R,13S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol
Prediction Hob 0.0
Xlogp 4.1
Molecular Formula C30H24O9
Prediction Swissadme 0.0
Inchi Key BHGCRZWUKWPRDM-MQBHBIADSA-N
Fcsp3 0.2
Logs -3.648
Rotatable Bond Count 2.0
Logd 2.958
Compound Name (1R,5R,6R,13S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol
Prediction Hob Swissadme 0.0
Exact Mass 528.142
Formal Charge 0.0
Monoisotopic Mass 528.142
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 528.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -6.004265215384618
Inchi InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23-,28-,30+/m1/s1
Smiles C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4C[C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)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 Buxus Microphylla (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Caragana Sinica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Coriaria Sinica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Ephedra Altissima (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Ephedra Aphylla (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Ephedra Distachya (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Ephedra Equisetina (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Ephedra Gerardiana (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Ephedra Herba (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Ephedra Intermedia (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Ephedra Lepidosperma (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Ephedra Likiangensis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Ephedra Lomatolepis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Ephedra Major (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Ephedra Minuta (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Ephedra Monosperma (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Ephedra Procera (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Ephedra Przewalskii (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Ephedra Regeliana (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Ephedra Saxatilis (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Radermachera Sinica (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Salvia Sinica (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Stephania Sinica (Plant) Rel Props:Reference:
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