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(1R,8S,9R,16R,18S,27S)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.01,13.03,12.06,11.018,27.020,25]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one

PubChem CID: 101925531

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Prediction Swissadme 0.0
Topological Polar Surface Area 196.0
Hydrogen Bond Donor Count 7.0
Inchi Key XNGZKGIFXTWBFN-LTVJOWCOSA-N
Fcsp3 0.3
Rotatable Bond Count 1.0
Heavy Atom Count 42.0
Compound Name (1R,8S,9R,16R,18S,27S)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.01,13.03,12.06,11.018,27.020,25]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one
Prediction Hob Swissadme 0.0
Exact Mass 576.127
Formal Charge 0.0
Monoisotopic Mass 576.127
Isotope Atom Count 0.0
Molecular Complexity 1150.0
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 576.5
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 6.0
Iupac Name (1R,8S,9R,16R,18S,27S)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.01,13.03,12.06,11.018,27.020,25]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.4089048571428595
Inchi InChI=1S/C30H24O12/c31-12-4-17(33)13-7-23-28(39-21(13)5-12)29-10-30(38,42-23)24(37)8-15(29)25-22(41-29)9-18(34)14-6-20(36)26(40-27(14)25)11-1-2-16(32)19(35)3-11/h1-5,8-9,20,23,26,28,31-36,38H,6-7,10H2/t20-,23-,26+,28-,29+,30+/m0/s1
Smiles C1[C@@H]([C@H](OC2=C1C(=CC3=C2C4=CC(=O)[C@]5(C[C@]4(O3)[C@@H]6[C@@H](O5)CC7=C(C=C(C=C7O6)O)O)O)O)C8=CC(=C(C=C8)O)O)O
Xlogp 1.2
Defined Bond Stereocenter Count 0.0
Molecular Formula C30H24O12

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Formosana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Rehan (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Avrainvillea Longicaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Bryum Argenteum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Callicarpa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cladrastis Platycarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Coprosma Areolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Elephantopus Hirtiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Entada Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Euphorbia Amygdaloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Gmelina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Helichrysum Cephaloideum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Hemionitis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Hesperis Matronalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Hypericum Balearicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Jackiella Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Jatropha Macrorhiza (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Ligularia Cymbulifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Lilium Umbellatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Magnolia Montana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Nematolepis Phebalioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Oreopteris Quelpaertensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Pangium Edule (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Rhus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Sedum Obtuso-Lineare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Senecio Adenophyllus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Solidago Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Sterculia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Trollius Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Vigna Mungo (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Viguiera Linearis (Plant) Rel Props:Source_db:cmaup_ingredients
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