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(1S,2S,3R,9S,10R,17R)-3-[(2R,3R)-6-hydroxy-3-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

PubChem CID: 163041551

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Prediction Swissadme 0.0
Topological Polar Surface Area 201.0
Hydrogen Bond Donor Count 9.0
Inchi Key YKCWNOVTNLSDIR-LEHVMZAASA-N
Fcsp3 0.1428571428571428
Rotatable Bond Count 6.0
Heavy Atom Count 67.0
Compound Name (1S,2S,3R,9S,10R,17R)-3-[(2R,3R)-6-hydroxy-3-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
Prediction Hob Swissadme 0.0
Exact Mass 890.273
Formal Charge 0.0
Monoisotopic Mass 890.273
Isotope Atom Count 0.0
Molecular Complexity 1670.0
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 890.9
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 8.0
Iupac Name (1S,2S,3R,9S,10R,17R)-3-[(2R,3R)-6-hydroxy-3-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -11.470383453731342
Inchi InChI=1S/C56H42O11/c57-31-12-4-26(5-13-31)44-47-38(21-36(62)23-40(47)64)50-52-43(67-56(50)29-10-18-34(60)19-11-29)25-41(65)51-49(45(53(44)54(51)52)27-6-14-32(58)15-7-27)39-22-37(63)24-42-48(39)46(30-2-1-3-35(61)20-30)55(66-42)28-8-16-33(59)17-9-28/h1-25,44-46,49-50,53,55-65H/t44-,45-,46-,49+,50-,53-,55+,56-/m1/s1
Smiles C1=CC(=CC(=C1)O)[C@H]2[C@@H](OC3=CC(=CC(=C23)[C@H]4[C@H]([C@H]5[C@@H](C6=C(C=C(C=C6O)O)[C@H]7[C@H](OC8=C7C5=C4C(=C8)O)C9=CC=C(C=C9)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O
Xlogp 9.5
Defined Bond Stereocenter Count 0.0
Molecular Formula C56H42O11

  • 1. Outgoing r'ship FOUND_IN to/from Cinnamosma Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cotula Filicula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Curcuma Xanthorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Eupatorium Glutinosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Heliotropium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Leucosceptrum Canum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Maytenus Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Piper Caninum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Polyalthia Evecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Senecio Toluccanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Sideritis Chamaedryfolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Vatica Rassak (Plant) Rel Props:Source_db:cmaup_ingredients
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