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Thujaplicatin methyl ether

PubChem CID: 192827

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Compound Synonyms Thujaplicatin methyl ether, (-)-thujaplicatintrimethyl ether, 6512-67-0, 2VJD5SJF7V, CHEMBL469917, UNII-2VJD5SJF7V, (3S,4S)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one, DTXSID40215434, BDBM50259876, 2(3H)-Furanone, dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (3S-trans)-, Q27894502, 2(3H)-FURANONE, DIHYDRO-3-(4-HYDROXY-3,5-DIMETHOXYBENZYL)-4-VANILLYL-, (3S,4S)-DIHYDRO-3-((4-HYDROXY-3,5-DIMETHOXYPHENYL)METHYL)-4-((4-HYDROXY-3-METHOXYPHENYL)METHYL)-2(3H)-FURANONE, 2(3H)-FURANONE, DIHYDRO-3-((4-HYDROXY-3,5-DIMETHOXYPHENYL)METHYL)-4-((4-HYDROXY-3-METHOXYPHENYL)METHYL)-, (3S,4S)-
Topological Polar Surface Area 94.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 499.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P08684, P10635
Iupac Name (3S,4S)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Prediction Hob 1.0
Target Id NPT109
Xlogp 3.2
Molecular Formula C21H24O7
Prediction Swissadme 1.0
Inchi Key XMLWGUKRPGLJGA-CABCVRRESA-N
Fcsp3 0.3809523809523809
Logs -4.474
Rotatable Bond Count 7.0
Logd 3.206
Compound Name Thujaplicatin methyl ether
Prediction Hob Swissadme 1.0
Exact Mass 388.152
Formal Charge 0.0
Monoisotopic Mass 388.152
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 388.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.138222057142857
Inchi InChI=1S/C21H24O7/c1-25-17-8-12(4-5-16(17)22)6-14-11-28-21(24)15(14)7-13-9-18(26-2)20(23)19(10-13)27-3/h4-5,8-10,14-15,22-23H,6-7,11H2,1-3H3/t14-,15+/m1/s1
Smiles COC1=CC(=CC(=C1O)OC)C[C@H]2[C@@H](COC2=O)CC3=CC(=C(C=C3)O)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Adenia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Caucasica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aster Ptarmicoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Bupleurum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Centrosema Haitense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Corydalis Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Dysosma Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Echinochloa Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Echinopepon Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Galium Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Gomphostemma Crinitum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Hopea Brevipetiolaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Lophozia Floerkei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Maharanga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Millettia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Mosla Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Osteospermum Hyoseroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Plagiomnium Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Rubus Phoenicolasius (Plant) Rel Props:Source_db:npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Saussurea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Sedum Cepaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Torricellia Tiliifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Urbanodendron Verrucosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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