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4-[(1S,2S,7R,16S,18R)-10-[(2E)-3,7-dimethylocta-2,6-dienyl]-11-hydroxy-7-(2-hydroxypropan-2-yl)-20,20-dimethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid

PubChem CID: 162991096

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Topological Polar Surface Area 140.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1480.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 4-[(1S,2S,7R,16S,18R)-10-[(2E)-3,7-dimethylocta-2,6-dienyl]-11-hydroxy-7-(2-hydroxypropan-2-yl)-20,20-dimethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid
Prediction Hob 0.0
Xlogp 6.3
Molecular Formula C38H46O9
Prediction Swissadme 0.0
Inchi Key PYFLPJICKBMZSN-XJKSVYCBSA-N
Fcsp3 0.5526315789473685
Logs -3.103
Rotatable Bond Count 9.0
Logd 3.16
Compound Name 4-[(1S,2S,7R,16S,18R)-10-[(2E)-3,7-dimethylocta-2,6-dienyl]-11-hydroxy-7-(2-hydroxypropan-2-yl)-20,20-dimethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid
Prediction Hob Swissadme 0.0
Exact Mass 646.314
Formal Charge 0.0
Monoisotopic Mass 646.314
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 646.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 2.0
Esol -7.3320854851063855
Inchi InChI=1S/C38H46O9/c1-19(2)10-9-11-20(3)12-13-23-29(39)28-30(40)25-16-22-17-26-36(7,8)47-37(33(22)41,15-14-21(4)34(42)43)38(25,26)46-32(28)24-18-27(35(5,6)44)45-31(23)24/h10,12,14,16,22,26-27,39,44H,9,11,13,15,17-18H2,1-8H3,(H,42,43)/b20-12+,21-14?/t22-,26+,27-,37+,38-/m1/s1
Smiles CC(=CCC/C(=C/CC1=C(C2=C(C3=C1O[C@H](C3)C(C)(C)O)O[C@@]45[C@H]6C[C@@H](C=C4C2=O)C(=O)[C@@]5(OC6(C)C)CC=C(C)C(=O)O)O)/C)C
Nring 7.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Callitriche Stagnalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Croton Discolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Fragaria Chiloensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Millettia Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Pteris Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rhizomnium Pseudopunctatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Ruscus Hypoglossum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Salix Babylonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Scrophularia Glabrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Toxicodendron Radicans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Vernonanthura Discolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Wrightia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients
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