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9,9'-O-Isopropyllidene-isolariciresinol

PubChem CID: 91885030

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Compound Synonyms 9,9'-O-Isopropyllidene-isolariciresinol, 252333-71-4, (5AR,6S,11aR)-6-(4-hydroxy-3-methoxyphenyl)-9-methoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydronaphtho[2,3-e][1,3]dioxepin-8-ol, AKOS032962137, FS-9657, CS-0024335
Topological Polar Surface Area 77.4
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 553.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (5aR,6S,11aR)-6-(4-hydroxy-3-methoxyphenyl)-9-methoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydrobenzo[h][2,4]benzodioxepin-8-ol
Prediction Hob 1.0
Xlogp 3.6
Molecular Formula C23H28O6
Prediction Swissadme 1.0
Inchi Key SNCSNQKSYHFYSD-YHEJKZAPSA-N
Fcsp3 0.4782608695652174
Logs -4.395
Rotatable Bond Count 3.0
Logd 3.376
Compound Name 9,9'-O-Isopropyllidene-isolariciresinol
Prediction Hob Swissadme 1.0
Exact Mass 400.189
Formal Charge 0.0
Monoisotopic Mass 400.189
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 400.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -4.705427096551724
Inchi InChI=1S/C23H28O6/c1-23(2)28-11-15-7-14-9-21(27-4)19(25)10-16(14)22(17(15)12-29-23)13-5-6-18(24)20(8-13)26-3/h5-6,8-10,15,17,22,24-25H,7,11-12H2,1-4H3/t15-,17-,22-/m0/s1
Smiles CC1(OC[C@@H]2CC3=CC(=C(C=C3[C@@H]([C@H]2CO1)C4=CC(=C(C=C4)O)OC)O)OC)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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