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[(1S,5R,6R,13R,21S)-6,9,17,19-tetrahydroxy-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-hexaen-21-yl] 4-hydroxybenzoate

PubChem CID: 10723070

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Topological Polar Surface Area 196.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 49.0
Isotope Atom Count 0.0
Molecular Complexity 1160.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(1S,5R,6R,13R,21S)-6,9,17,19-tetrahydroxy-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-hexaen-21-yl] 4-hydroxybenzoate
Prediction Hob 0.0
Xlogp 5.0
Molecular Formula C37H28O12
Prediction Swissadme 0.0
Inchi Key DQRKXIHYAURKFL-IKFVFQBYSA-N
Fcsp3 0.1621621621621621
Logs -3.425
Rotatable Bond Count 5.0
Logd 3.31
Compound Name [(1S,5R,6R,13R,21S)-6,9,17,19-tetrahydroxy-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-hexaen-21-yl] 4-hydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 664.158
Formal Charge 0.0
Monoisotopic Mass 664.158
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 664.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -7.2147990244898
Inchi InChI=1S/C37H28O12/c38-20-7-1-17(2-8-20)33-27(44)15-24-25(42)16-29-31(34(24)46-33)32-30-26(43)13-23(41)14-28(30)48-37(49-29,19-5-11-22(40)12-6-19)35(32)47-36(45)18-3-9-21(39)10-4-18/h1-14,16,27,32-33,35,38-44H,15H2/t27-,32+,33-,35+,37-/m1/s1
Smiles C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H]4[C@@H]([C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)OC(=O)C7=CC=C(C=C7)O)O)C8=CC=C(C=C8)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Kamtschaticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Vilmorinianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Actinidia Kolomikta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Boronella Koniambiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Canarium Strictum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Coreopsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dipteronia Dyeriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Garcinia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Gymnanthemum Amygdalinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Maytenus Loeseneri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Maytenus Serrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Murraya Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Odontites Rubra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Ongokea Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Peucedanum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Phalaenopsis Aphrodite (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Physalis Solanaceus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Plectranthus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Podocarpus Salignus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Prosopis Ruscifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Psychotria Bahiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Schistostephium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Sideritis Syriaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Siphocampylus Verticillatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Vepris Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Veratrum Stenophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Viburnum Chingii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Zanthoxylum Chiriquinum (Plant) Rel Props:Source_db:cmaup_ingredients
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