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3',4'-dihydro-3'-hydroxy-Xanthyletin

PubChem CID: 600671

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Compound Synonyms Aegelinol, 5993-18-0, 3',4'-dihydro-3'-hydroxy-Xanthyletin, (+/-)-Decursinol, 3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one, ( inverted exclamation markA)-Decursinol, (+/-)-Prantschimgin, DL-Decursinol, (??)-Decursinol, SCHEMBL3895912, CHEMBL4129793, CHEBI:167957, (+/-)-Prantschimgin(Decursinol)?, HY-N2567, ZB1885, AKOS040759336, AC-35106, DA-59450, MS-23484, CS-0022900, G13177, AM-760/40634016, 7-hydroxy-8,8-dimethyl-6H,7H-pyrano[3,2-g]chromen-2-one, 7-hydroxy-8,8-dimethyl-7,8-dihydro-6h-pyrano[3,2-g]chromen-2-one, 7-hydroxy-8,8-dimethyl-7,8-dihydropyrano[3,2-g]chromen-2(6H)-one, 7-Hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC3CCCCC3CC2C1
Np Classifier Class Pyranocoumarins, Simple coumarins
Deep Smiles O=ccccco6)cccc6)CCCO6)C)C))O
Heavy Atom Count 18.0
Classyfire Class Coumarins and derivatives
Description obtained from Aegle marmelos (bael fruit). Aegelinol is found in fruits.
Scaffold Graph Node Level OC1CCC2CC3CCCOC3CC2O1
Classyfire Subclass Pyranocoumarins
Isotope Atom Count 0.0
Molecular Complexity 387.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.9
Gsk 4 400 Rule True
Molecular Formula C14H14O4
Scaffold Graph Node Bond Level O=c1ccc2cc3c(cc2o1)OCCC3
Prediction Swissadme 0.0
Inchi Key BGXFQDFSVDZUIW-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3571428571428571
Rotatable Bond Count 0.0
Synonyms Aegelinol, aegelinol
Esol Class Soluble
Functional Groups CO, c=O, cOC, coc
Compound Name 3',4'-dihydro-3'-hydroxy-Xanthyletin
Prediction Hob Swissadme 0.0
Exact Mass 246.089
Formal Charge 0.0
Monoisotopic Mass 246.089
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 246.26
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.916535511111111
Inchi InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3
Smiles CC1(C(CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Coumarins

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Gigas (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aegle Folia (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Anomala (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Angelica Archangelica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Angelica Cyclocarpa (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Angelica Dahurica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Angelica Furcijuga (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Angelica Genuflexa (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Angelica Glabra (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Angelica Glauca (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Angelica Hirsutiflora (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Angelica Japonica (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Angelica Keiskei (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Angelica Lucida (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Angelica Nubigena (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Angelica Officinalis (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Angelica Pachycarpa (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Angelica Pubescens (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Angelica Saxatilis (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Angelica Sylvestris (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Angelica Taiwaniana (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Angelica Talwaniana (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Angelica Tarokoensis (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Angelica Tenuissima (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Angelica Ursina (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Crataeva Marmelos (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Entada Gigas (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Rhaphidophora Decursiva (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Seseli Diffusum (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Seseli Grandivittatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Seseli Indicum (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Seseli Libanotis (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Seseli Meirei (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Seseli Sibiricum (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Seseli Tortuosum (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Seseli Yunnanense (Plant) Rel Props:Reference:
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