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Asperuloside

PubChem CID: 84298

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Compound Synonyms Asperuloside, 14259-45-1, rubichloric acid, UNII-V3CFI02X39, CHEBI:2881, V3CFI02X39, EINECS 238-137-5, NSC 31760, MLS002472968, NSC-31760, 1H-2,6-dioxacyclopent(cd)inden-1-one, 4-((acetyloxy)methyl)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, (2aS-(2aalpha,5alpha,7balpha))-, DTXSID70878339, AC1L376M, AC1Q608R, ((2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta(cd)inden-4-yl)methyl acetate, [(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl]methyl acetate, Asperuloside (Standard), ASPERULOSIDE [MI], CHEMBL461910, HY-N1382R, DTXCID801016393, HMS2206P12, [(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate, HY-N1382, AKOS037514973, OA35386, NCGC00380739-01, 1ST40008, DA-61270, SMR001397075, CS-0016802, C09769, Q27105860, (2AS,4AS,5S,7BS)-4-((ACETYLOXY)METHYL)-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2A,4A,5,7B-TETRAHYDRO-1H-2,6-DIOXACYCLOPENT(CD)INDEN-1-ONE, (2AS,4AS,5S,7BS)-4-((ACETYLOXY)METHYL)-5-(beta-D-GLUCOPYRANOSYLOXY)-2A,4A,5,7B-TETRAHYDRO-1H-2,6-DIOXACYCLOPENT(CD)INDEN-1-ONE, (2aS-(2aalpha,4aalpha,5alpha,7balpha))-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent(cd)inden-4-ylmethyl acetate, 1H-2,6-Dioxacyclopent[cd]inden-1-one, 4-[(acetyloxy)methyl]-5-(?-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, (2aS,4aS,5S,7bS)-, 238-137-5
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 161.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CCC3C(CC4CCCCC4)CCC1C23
Np Classifier Class Iridoids monoterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5OC8=O)))))COC=O)C))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 29.0
Classyfire Class Organooxygen compounds
Description Asperuloside is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Asperuloside is soluble (in water) and a very weakly acidic compound (based on its pKa). Asperuloside can be found in bilberry, which makes asperuloside a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1OC2CCC3C(OC4CCCCO4)OCC1C23
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 746.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a., P83916
Iupac Name [(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
Prediction Hob 1.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -2.4
Gsk 4 400 Rule False
Molecular Formula C18H22O11
Scaffold Graph Node Bond Level O=C1OC2C=CC3C(OC4CCCCO4)OC=C1C23
Prediction Swissadme 0.0
Inchi Key IBIPGYWNOBGEMH-DILZHRMZSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -1.359
Rotatable Bond Count 6.0
Logd -0.077
Synonyms Asperuloside, asperuloside
Esol Class Very soluble
Functional Groups CC(C)=CC, CO, COC(C)=O, CO[C@H](C)O[C@H]1C[C@@H]2COC(=O)C2=CO1
Compound Name Asperuloside
Prediction Hob Swissadme 0.0
Exact Mass 414.116
Formal Charge 0.0
Monoisotopic Mass 414.116
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 414.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -0.4884506000000012
Inchi InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
Smiles CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Alangium Platanifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Asperula Odora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Buddleja Asiatica (Plant) Rel Props:Reference:ISBN:9788185042084
  • 4. Outgoing r'ship FOUND_IN to/from Cardopatium Corymbosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Crescentia Cujete (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145
  • 6. Outgoing r'ship FOUND_IN to/from Croton Penduliflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Desmodium Oojeinense (Plant) Rel Props:Reference:ISBN:9788185042053
  • 8. Outgoing r'ship FOUND_IN to/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Euphorbia Neriifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Galium Aparine (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053
  • 11. Outgoing r'ship FOUND_IN to/from Galium Verum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042084
  • 12. Outgoing r'ship FOUND_IN to/from Litsea Konishii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Lonchocarpus Yucatanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21804227
  • 15. Outgoing r'ship FOUND_IN to/from Lychnophora Columnaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Oldenlandia Corymbosa (Plant) Rel Props:Reference:ISBN:9788185042145
  • 18. Outgoing r'ship FOUND_IN to/from Oldenlandia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Paederia Foetida (Plant) Rel Props:Reference:ISBN:9788172361792
  • 20. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Reference:ISBN:9788172362461
  • 21. Outgoing r'ship FOUND_IN to/from Plantago Major (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 22. Outgoing r'ship FOUND_IN to/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Populus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Rheum Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Rubia Tinctorum (Plant) Rel Props:Reference:ISBN:9780387706375
  • 26. Outgoing r'ship FOUND_IN to/from Scopolia Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Sidastrum Tehuacanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Spermacoce Verticillata (Plant) Rel Props:Reference:ISBN:9788172360481
  • 29. Outgoing r'ship FOUND_IN to/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Vepris Louisii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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