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(1S,2S,3S,9R,10R,17R)-2,9,17-tris(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-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: 163071021

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Topological Polar Surface Area 250.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 62.0
Isotope Atom Count 0.0
Molecular Complexity 1500.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1S,2S,3S,9R,10R,17R)-2,9,17-tris(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-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 0.0
Xlogp 5.0
Molecular Formula C48H42O14
Prediction Swissadme 0.0
Inchi Key RANYCRBQZGEUTN-HEQZSQDTSA-N
Fcsp3 0.25
Logs -4.527
Rotatable Bond Count 7.0
Logd 2.928
Compound Name (1S,2S,3S,9R,10R,17R)-2,9,17-tris(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-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 842.257
Formal Charge 0.0
Monoisotopic Mass 842.257
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 842.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -8.208547419354844
Inchi InChI=1S/C48H42O14/c49-19-34-44(57)45(58)46(59)48(62-34)60-29-14-23(13-27(53)15-29)37-35(20-1-7-24(50)8-2-20)42-36(21-3-9-25(51)10-4-21)38-30(16-28(54)17-31(38)55)39-41-33(18-32(56)40(37)43(41)42)61-47(39)22-5-11-26(52)12-6-22/h1-18,34-37,39,42,44-59H,19H2/t34-,35+,36+,37+,39+,42-,44-,45+,46-,47-,48-/m0/s1
Smiles C1=CC(=CC=C1[C@H]2[C@H]3[C@@H](C4=C(C=C(C=C4O)O)[C@H]5[C@@H](OC6=C5C3=C([C@@H]2C7=CC(=CC(=C7)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)C(=C6)O)C9=CC=C(C=C9)O)C1=CC=C(C=C1)O)O
Nring 10.0
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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