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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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Topological Polar Surface Area 201.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1670.0
Database Name cmaup_ingredients;pubchem
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
Nih Violation True
Prediction Hob 0.0
Xlogp 9.5
Is Pains False
Molecular Formula C56H42O11
Prediction Swissadme 0.0
Inchi Key YKCWNOVTNLSDIR-LEHVMZAASA-N
Fcsp3 0.1428571428571428
Rotatable Bond Count 6.0
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
Brenk Violation False
Monoisotopic Mass 890.273
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 890.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 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
Defined Bond Stereocenter Count 0.0

  • 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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