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Bursehernin

PubChem CID: 94504

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Compound Synonyms Bursehernin, 40456-51-7, (-)-bursehernin, (3R-trans)-4-(1,3-Benzodioxol-5-ylmethyl)-3-((3,4-dimethoxyphenyl)methyl)dihydro-2(3H)-furanone, (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one, CHEBI:90893, 2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)-3-((3,4-dimethoxyphenyl)methyl)dihydro-, (3R-trans)-, (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxybenzyl)dihydrofuran-2(3H)-one, (3R,4R)-4-(2H-1,3-Benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one, 2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)-3-((3,4-dimethoxyphenyl )methyl)dihydro-, (3R-trans)-, (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-((3,4-dimethoxyphenyl)methyl)oxolan-2-one, (3R-trans)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]dihydro-2(3H)-furanone, 5'-Desmethoxyyatein, (-)-5'-desmethoxy-yatein, SCHEMBL12857588, DTXSID50960847, GLXC-17678, HY-N10670, AKOS040734949, FS-7472, DA-51474, CS-0633876, C21183, Q27162871, (R,R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxybenzyl)dihydrofuran-2(3H)-one, 4-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 63.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC(CC2CCC3CCCC3C2)C1CC1CCCCC1
Np Classifier Class Dibenzylbutyrolactone lignans
Deep Smiles COcccccc6OC)))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OCO5
Heavy Atom Count 27.0
Classyfire Class Furanoid lignans
Scaffold Graph Node Level OC1OCC(CC2CCC3OCOC3C2)C1CC1CCCCC1
Classyfire Subclass Tetrahydrofuran lignans
Isotope Atom Count 0.0
Molecular Complexity 511.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 3.8
Gsk 4 400 Rule True
Molecular Formula C21H22O6
Scaffold Graph Node Bond Level O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1
Prediction Swissadme 1.0
Inchi Key IYBDDRJHJMFFBB-JKSUJKDBSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3809523809523809
Logs -5.228
Rotatable Bond Count 6.0
Logd 3.275
Synonyms bursehernin
Esol Class Moderately soluble
Functional Groups COC(C)=O, c1cOCO1, cOC
Compound Name Bursehernin
Prediction Hob Swissadme 1.0
Exact Mass 370.142
Formal Charge 0.0
Monoisotopic Mass 370.142
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 370.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.45077508888889
Inchi InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1
Smiles COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)OC
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lignans

  • 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 Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Caucasica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aster Ptarmicoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Bupleurum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Bursera Fagaroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Bursera Simaruba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Centrosema Haitense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Corydalis Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Dysosma Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Echinochloa Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Echinopepon Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Galium Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Gomphostemma Crinitum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Hernandia Guianensis (Plant) Rel Props:Reference:ISBN:9788185042145
  • 16. Outgoing r'ship FOUND_IN to/from Hernandia Nymphaeifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Hopea Brevipetiolaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Lophozia Floerkei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Maharanga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Millettia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Mosla Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Osteospermum Hyoseroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Plagiomnium Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Rubus Phoenicolasius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Saussurea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Sedum Cepaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Torricellia Tiliifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Urbanodendron Verrucosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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