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Skimmin

PubChem CID: 99693

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Compound Synonyms Skimmin, 93-39-0, 7-Hydroxycoumarin glucoside, Skimmine, UMBELLIFERONE GLUCOSIDE, 7-Hydroxycoumarin-7-glucoside, UNII-H072F03PQN, SKIMIN, H072F03PQN, SKIMMIN [MI], 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, Umbelliferone, beta-D-glucopyranoside, NSC 267696, Glucopyranoside, umbelliferone, beta-D-, Coumarin, 7-(beta-D-glucopyranosyloxy)-, SKIMMIN, (-)-, DTXSID201018989, NSC-267696, COUMARIN 7-O-.BETA.-D-GLUCOSIDE, UMBELLIFERONE 7-O-.BETA.-D-GLUCOPYRANOSIDE, 2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-, 2H-1-Benzopyran-2-one, 7-(.beta.-D-glucopyranosyloxy)-, 7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-one, Skimmin (8CI), CHEMBL526377, SCHEMBL1944336, CHEBI:177698, DTXCID401476993, HY-N2263, Skimmin, >=90% (LC/MS-UV), MFCD00017710, s9254, AKOS000277094, COUMARIN 7-O-BETA-D-GLUCOSIDE, CCG-267743, FS66284, AC-35014, AS-83344, DA-67627, CS-0019592, UMBELLIFERONE 7-O-BETA-D-GLUCOPYRANOSIDE, AH-214/21165011, Umbelliferone glucoside, 7-Hydroxycoumarin glucoside, Q15114711, 2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-(9CI), 7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one, 7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2H-chromen-2-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 126.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2CCC(CC3CCCCC3)CC2C1
Np Classifier Class Simple coumarins
Deep Smiles OC[C@H]O[C@@H]Occcccc6)oc=O)cc6))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 23.0
Classyfire Class Coumarins and derivatives
Scaffold Graph Node Level OC1CCC2CCC(OC3CCCCO3)CC2O1
Classyfire Subclass Coumarin glycosides
Isotope Atom Count 0.0
Molecular Complexity 466.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id n.a.
Iupac Name 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.7
Gsk 4 400 Rule True
Molecular Formula C15H16O8
Scaffold Graph Node Bond Level O=c1ccc2ccc(OC3CCCCO3)cc2o1
Prediction Swissadme 0.0
Inchi Key VPAOSFFTKWUGAD-TVKJYDDYSA-N
Silicos It Class Soluble
Fcsp3 0.4
Logs -1.952
Rotatable Bond Count 3.0
Logd -0.28
Synonyms skimmin
Esol Class Very soluble
Functional Groups CO, c=O, cO[C@@H](C)OC, coc
Compound Name Skimmin
Prediction Hob Swissadme 0.0
Exact Mass 324.085
Formal Charge 0.0
Monoisotopic Mass 324.085
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 324.28
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -0.7521061304347822
Inchi InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1
Smiles C1=CC(=CC2=C1C=CC(=O)O2)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

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  • 2. Outgoing r'ship FOUND_IN to/from Alchornea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Atalantia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 6. Outgoing r'ship FOUND_IN to/from Corydalis Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Corynanthe Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cota Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Cyclospermum Leptophyllum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114
  • 10. Outgoing r'ship FOUND_IN to/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Glycosmis Pseudoracemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Hydrangea Paniculata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21355271
  • 15. Outgoing r'ship FOUND_IN to/from Inula Grantioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Juniperus Horizontalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Lathyrus Tingitanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9780896038776
  • 19. Outgoing r'ship FOUND_IN to/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Rauvolfia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Skimmia Laureola (Plant) Rel Props:Reference:ISBN:9788185042053
  • 23. Outgoing r'ship FOUND_IN to/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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