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Catalpol

PubChem CID: 91520

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Compound Synonyms Catalpol, 2415-24-9, Catalpinoside, Catapol, De(p-hydroxybenzoyl)catalposide, Catalposide, des-p-hydroxybenzoyl-, EINECS 219-324-0, UNII-JCX5L7JIC2, JCX5L7JIC2, CHEMBL513223, CHEBI:69797, DTXSID60178850, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside, beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-, (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, Catalpol (Standard), SCHEMBL420515, Catalpol, >=96% (HPLC), HY-N0820R, DTXCID20101341, LHDWRKICQLTVDL-PZYDOOQISA-N, HY-N0820, BDBM50259972, AKOS024264429, AC-8052, CCG-208299, LMPR0102070007, MC08278, NCGC00163523-01, (1AS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl-beta-D-glucopyranoside, AS-75213, beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy- 1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1a-alpha,1b-beta,2-beta,5a-beta,6-beta,6a-alpha))-, 1ST000982, NS00027567, SR-05000002315, Q1050267, SR-05000002315-2, (1S,5R,6R)-2-[(1S,1bS,2S,5aR,6S)-6-hydroxy-1a-((S)-hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydro-1,3-dioxa-cyclopropa[a]inden-2-yloxy]-6-((S)-hydroxymethyl)-tetrahydro-pyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(((1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,5S,6R,10S)-5-HYDROXY-2-(HYDROXYMETHYL)-3,9-DIOXATRICYCLO[4.4.0.0(2),?]DEC-7-EN-10-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL, 219-324-0, beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1a-alpha,1b-beta,2-beta,5a-beta,6-beta,6a-alpha))-, Catalpinoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl- ?-D-glucopyranoside
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 162.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC3CC4CC4C23)CC1
Np Classifier Class Iridoids monoterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6O))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 25.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC(OC2OCCC3CC4OC4C32)OC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 542.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Uniprot Id P19821, Q92830, P03372, O42275, P81908, P23219, P35354, n.a.
Iupac Name (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -3.2
Gsk 4 400 Rule True
Molecular Formula C15H22O10
Scaffold Graph Node Bond Level C1=CC2CC3OC3C2C(OC2CCCCO2)O1
Prediction Swissadme 0.0
Inchi Key LHDWRKICQLTVDL-PZYDOOQISA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -1.356
Rotatable Bond Count 4.0
Logd -0.636
Synonyms catalpinoside, catalpol, catapol
Esol Class Highly soluble
Functional Groups CO, CO[C@H](C)O[C@H]1CCC=CO1, C[C@]1(C)O[C@H]1C
Compound Name Catalpol
Prediction Hob Swissadme 0.0
Exact Mass 362.121
Formal Charge 0.0
Monoisotopic Mass 362.121
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 362.33
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol 0.20614779999999988
Inchi InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1
Smiles C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)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 Bauhinia Tomentosa (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Buddleja Davidii (Plant) Rel Props:Reference:ISBN:9788172360481
  • 3. Outgoing r'ship FOUND_IN to/from Buddleja Globosa (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362089; ISBN:9788185042138
  • 4. Outgoing r'ship FOUND_IN to/from Dianella Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Euphorbia Neriifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Gentiana Kurroo (Plant) Rel Props:Reference:ISBN:9788185042084
  • 9. Outgoing r'ship FOUND_IN to/from Hypericum Reflexum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Juncus Effusus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Lippia Javanica (Plant) Rel Props:Source_db:npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21804227
  • 14. Outgoing r'ship FOUND_IN to/from Markhamia Stipulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Mollugo Spergula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Musa Paradisiaca (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11958614
  • 17. Outgoing r'ship FOUND_IN to/from Myroxylon Peruiferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Myrsine Capitellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461
  • 20. Outgoing r'ship FOUND_IN to/from Nicotiana Affinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Ocimum Gratissimum (Plant) Rel Props:Reference:ISBN:9788185042114
  • 22. Outgoing r'ship FOUND_IN to/from Odontites Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042114
  • 23. Outgoing r'ship FOUND_IN to/from Osteospermum Fruticosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Paulownia Tomentosa (Plant) Rel Props:Reference:ISBN:9788185042145
  • 25. Outgoing r'ship FOUND_IN to/from Phyllanthus Tenellus (Plant) Rel Props:Source_db:npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Picrorhiza Kurroa (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075
  • 27. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Plantago Lanceolata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15018047
  • 30. Outgoing r'ship FOUND_IN to/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Rheum Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Rhodiola Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Senecio Sandersonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Sideritis Soluta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Sideritis Trojana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Solanum Mauritianum (Plant) Rel Props:Source_db:npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Verbascum Thapsus (Plant) Rel Props:Reference:ISBN:9780387706375
  • 39. Outgoing r'ship FOUND_IN to/from Veronica Anagallis (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042145
  • 40. Outgoing r'ship FOUND_IN to/from Veronica Persica (Plant) Rel Props:Reference:ISBN:9788185042145
  • 41. Outgoing r'ship FOUND_IN to/from Vicia Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Viguiera Stenoloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Vinca Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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