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(8R,8'R)-4-hydroxycubebinone

PubChem CID: 3013841

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Compound Synonyms (8R,8'R)-4-hydroxycubebinone, CHEMBL482034, (3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one, (3R,4R)-4-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-3-((7-methoxy-1,3-benzodioxol-5-yl)methyl)oxolan-2-one, (8R,8''R)-4-hydroxycubebinone, BDBM50259848, 2(3H)-furanone, dihydro-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-, (3R,4R)-
Topological Polar Surface Area 92.7
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 571.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P08684, P10635
Iupac Name (3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
Prediction Hob 1.0
Target Id NPT109
Xlogp 3.4
Molecular Formula C22H24O8
Prediction Swissadme 1.0
Inchi Key LSSNBHGWOAHIQS-LSDHHAIUSA-N
Fcsp3 0.4090909090909091
Logs -4.921
Rotatable Bond Count 7.0
Logd 3.113
Compound Name (8R,8'R)-4-hydroxycubebinone
Prediction Hob Swissadme 1.0
Exact Mass 416.147
Formal Charge 0.0
Monoisotopic Mass 416.147
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 416.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.397841200000002
Inchi InChI=1S/C22H24O8/c1-25-16-6-12(7-17(26-2)20(16)23)4-14-10-28-22(24)15(14)5-13-8-18(27-3)21-19(9-13)29-11-30-21/h6-9,14-15,23H,4-5,10-11H2,1-3H3/t14-,15+/m0/s1
Smiles COC1=CC(=CC(=C1O)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C(=C3)OC)OCO4
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Litsea Cubeba (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Piper Acutifolium (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Piper Aduncum (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Piper Aequale (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Piper Angustifolium (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Piper Arboreum (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Piper Argyrophyllum (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Piper Attenuatum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Piper Baccatum (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Piper Bachystachyum (Plant) Rel Props:Reference:
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  • 19. Outgoing r'ship FOUND_IN to/from Piper Boehmeriaefolium (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Piper Brachystachyum (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Piper Callosum (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Piper Caninum (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Piper Chaba (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Piper Crassinervium (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Piper Diffusum (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Piper Dilatatum (Plant) Rel Props:Reference:
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  • 29. Outgoing r'ship FOUND_IN to/from Piper Elongatum (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Piper Futokadsura (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Piper Griffthii (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Piper Guineense (Plant) Rel Props:Reference:
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  • 36. Outgoing r'ship FOUND_IN to/from Piper Hookeri (Plant) Rel Props:Reference:
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  • 38. Outgoing r'ship FOUND_IN to/from Piper Kadsura (Plant) Rel Props:Reference:
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  • 40. Outgoing r'ship FOUND_IN to/from Piper Longum (Plant) Rel Props:Reference:
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  • 42. Outgoing r'ship FOUND_IN to/from Piper Methysticum (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Piper Mullesua (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Piper Nepalens (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Piper Officinarum (Plant) Rel Props:Reference:
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  • 48. Outgoing r'ship FOUND_IN to/from Piper Pedicellosum (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Piper Peepuloides (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Piper Polysyphorum (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Piper Puberulum (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Piper Regnellii (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Piper Retrofractum (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Piper Sanctum (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Piper Sarmentosum (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Piper Schmidtii (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Piper Spp (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Piper Sulvaticum (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Piper Sylvaticum (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Piper Taboganum (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Piper Taiwanense (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Piper Thomsonii (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Piper Trichostachyon (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Piper Trioicum (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Piper Tuberculatum (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Piper Umbellatum (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Piper Wallichii (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Piper Wightii (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Sausserea Lappa (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Saussurea Lappa (Plant) Rel Props:Reference:
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