This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Daphnin

PubChem CID: 439499

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Daphnin, 486-55-5, Daphnoside, 8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, 7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin, K4REW3G17G, CHEBI:17989, 8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside, 7-(beta-D-Glucopyranosyloxy)-8-hydroxy-2H-1-benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one, 8-Hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one, UNII-K4REW3G17G, 7-?(beta-?D-?Glucopyranosyloxy)?-?8-?Hydroxy-2H-?1-?Benzopyran-?2-?One, Daphnin (Standard), DAPHNIN [MI], MLS002472875, SCHEMBL127932, CHEMBL1879316, HY-N7252R, DTXSID80197563, HMS2197N06, HY-N7252, 7-GLUCOSIDO-8-HYDROXYCOUMARIN, AKOS040732922, DAPHNETIN 7-.BETA.-D-GLUCOSIDE, NCGC00160173-01, DA-72558, FD165020, MS-25182, SMR000156204, CS-0110795, C01421, G14363, 7,8-DIHYDROXYCOUMARIN 7-.BETA.-D-GLUCOSIDE, Q5221745, 2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-8-hydroxy-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2CCC(CC3CCCCC3)CC2C1
Np Classifier Class Simple coumarins
Deep Smiles OC[C@H]O[C@@H]Occcccc6O))oc=O)cc6))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 24.0
Classyfire Class Coumarins and derivatives
Scaffold Graph Node Level OC1CCC2CCC(OC3CCCCO3)CC2O1
Classyfire Subclass Coumarin glycosides
Isotope Atom Count 0.0
Molecular Complexity 495.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P11473, P83916, O75496
Iupac Name 8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.6
Gsk 4 400 Rule True
Molecular Formula C15H16O9
Scaffold Graph Node Bond Level O=c1ccc2ccc(OC3CCCCO3)cc2o1
Prediction Swissadme 0.0
Inchi Key HOIXTKAYCMNVMY-PVOAASPHSA-N
Silicos It Class Soluble
Fcsp3 0.4
Logs -1.706
Rotatable Bond Count 3.0
Logd -0.536
Synonyms daphnin, daphnoside
Esol Class Very soluble
Functional Groups CO, c=O, cO, cO[C@@H](C)OC, coc
Compound Name Daphnin
Prediction Hob Swissadme 0.0
Exact Mass 340.079
Formal Charge 0.0
Monoisotopic Mass 340.079
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 340.28
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -0.6110941333333333
Inchi InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1
Smiles C1=CC(=C(C2=C1C=CC(=O)O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Coumarins

  • 1. Outgoing r'ship FOUND_IN to/from Acer Caudatifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Sinicus (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Baccharis Macraei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Ballota Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Chrysanthemum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cynoglossum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Daphne Mucronata (Plant) Rel Props:Reference:ISBN:9788185042084
  • 10. Outgoing r'ship FOUND_IN to/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Daphne Oleoides (Plant) Rel Props:Reference:ISBN:9788172360481
  • 12. Outgoing r'ship FOUND_IN to/from Daphne Papyracea (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042053
  • 13. Outgoing r'ship FOUND_IN to/from Derris Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Eugenia Sandwicensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Gentiana Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Lindera Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Marshallia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Mikania Goyazensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Oxytropis Ochrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Rumohra Adiantiformis (Plant) Rel Props:Source_db:npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Salacia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Serratula Strangulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Vernonia Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home