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[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] deca-2,4,6-trienoate

PubChem CID: 162854980

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Topological Polar Surface Area 144.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1460.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] deca-2,4,6-trienoate
Prediction Hob 0.0
Xlogp 4.2
Molecular Formula C37H42O10
Prediction Swissadme 0.0
Inchi Key NEIGQRKMHFDLTK-JTJSJVBBSA-N
Fcsp3 0.5135135135135135
Logs -4.272
Rotatable Bond Count 10.0
Logd 3.19
Compound Name [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] deca-2,4,6-trienoate
Prediction Hob Swissadme 0.0
Exact Mass 646.278
Formal Charge 0.0
Monoisotopic Mass 646.278
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 646.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 3.0
Esol -5.905012685106387
Inchi InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37-/m1/s1
Smiles CCCC=CC=CC=CC(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(O[C@@](O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Caudatifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Chrysanthemum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cynoglossum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Eugenia Sandwicensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Lindera Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Marshallia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Mikania Goyazensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Oxytropis Ochrocephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Rumohra Adiantiformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Salacia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Serratula Strangulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Vernonia Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients
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