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Hydnocarpin

PubChem CID: 5489114

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Compound Synonyms Hydnocarpin, 51419-48-8, (Rac)-Hydnocarpin, 5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one, Rac-Hydnocarpin, DTXSID50965736, BCA41948, HY-N7199, AKOS040760773, DA-67096, MS-28549, CS-0105215, G17671, 4H-1-Benzopyran-4-one, 2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-5,7-dihydroxy-, trans-, 5,7-Dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-1-benzopyran-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 135.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCC3CC(C4CCCCC4)CCC3C2)CC2CCCCC12
Np Classifier Class Flavones, Flavonolignans
Deep Smiles OCCOcccccc6OC%10cccccc6)OC)))O))))))))))ccc=O)cco6)cccc6O)))O
Heavy Atom Count 34.0
Classyfire Class Flavonolignans
Scaffold Graph Node Level OC1CC(C2CCC3OC(C4CCCCC4)COC3C2)OC2CCCCC12
Isotope Atom Count 0.0
Molecular Complexity 771.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 3.3
Gsk 4 400 Rule False
Molecular Formula C25H20O9
Scaffold Graph Node Bond Level O=c1cc(-c2ccc3c(c2)OCC(c2ccccc2)O3)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key NMICSFNNFDNGEL-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.16
Rotatable Bond Count 4.0
Synonyms hydnocarpin
Esol Class Moderately soluble
Functional Groups CO, c=O, cO, cOC, coc
Compound Name Hydnocarpin
Prediction Hob Swissadme 0.0
Exact Mass 464.111
Formal Charge 0.0
Monoisotopic Mass 464.111
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 464.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.490364729411765
Inchi InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-10,23,25-29H,11H2,1H3
Smiles COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Lignans, Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Aerva Javanica (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Bischofia Javanica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Brucea Antidysenterica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Brucea Mollis (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Cassia Javanica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Chamaecrista Absus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363178; ISBN:9788185042084
  • 8. Outgoing r'ship FOUND_IN to/from Cissus Javanica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Cnesmone Javanica (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Emilia Javanica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Epimedium Acuminatum (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Epimedium Brevicornu (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Epimedium Brevicornum (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Epimedium Davidii (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Epimedium Grandiflorum (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Epimedium Koreanum (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Epimedium Pubescens (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Epimedium Sempervirens (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Epimedium Wanshanense (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Epimedium Wushanense (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Hydnocarpus Kurzii (Plant) Rel Props:Reference:ISBN:9770972795006
  • 23. Outgoing r'ship FOUND_IN to/from Hydnocarpus Pentandrus (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788190595216
  • 24. Outgoing r'ship FOUND_IN to/from Hydnocarpus Wightianus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788172363178; ISBN:9788185042084
  • 25. Outgoing r'ship FOUND_IN to/from Hydrocotyle Javanica (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Ixora Javanica (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Jackiella Javanica (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Lippia Javanica (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20222422
  • 30. Outgoing r'ship FOUND_IN to/from Oenanthe Javanica (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Parkia Javanica (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Picrasma Javanica (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Rhus Javanica (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Sambucus Javanica (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Sesbania Javanica (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Wrightia Javanica (Plant) Rel Props:Reference:
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