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Gastrodin

PubChem CID: 115067

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Compound Synonyms Gastrodin, 62499-27-8, Gastrodine, Gastrodin Hemihydrate, UNII-5YS9U2W3RQ, 5YS9U2W3RQ, 4-(Hydroxymethyl)phenyl beta-D-Glucopyranoside, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol, beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, (-)-GASTRODIN, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol, CHEMBL274739, b-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, CHEBI:80828, 4-(Hydroxymethyl)phenyl-beta-D-glucopyranoside, Gastrodin,(S), ss-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, 4-(Hydroxymethyl)phenyl ss-D-glucopyranoside, 4-(ss-D-Glucopyranosyl)-benzylalcohol, 4-(ss-D-Glucopyranosyloxy)benzyl alcohol, 4-Hydroxybenzyl alcohol 4-O-ss-D-glucopyranoside, Gastrodin, Gastrodin (Standard), Gastrodin (Gastrodine), GASTRODIN [MI], 4-(beta-D-glucopyranosyloxy)benzyl alcohol, 2H-pyran-3,4,5-triol, GASTRODIN [WHO-DD], SCHEMBL1076037, Gastrodin, >=98% (HPLC), HY-N0115R, DTXSID30978086, GLXC-03177, HMS3884L15, HY-N0115, BDBM50177403, MFCD00272169, s2383, (4-(hydroxymethyl)phenoxy)tetrahydro-, AKOS015951256, AC-8028, BCP9000710, CCG-267336, CS-7969, MG11579, NCGC00346601-02, 1ST40094, 4Hydroxybenzyl alcohol 4-O-b-D-glucoside, AS-17473, DA-53519, Gastrodin, from Gastrodia alata, >=98%, 4-[beta-d-glucopyranosyloxy] benzyl alcohol, NS00124520, 4-(beta-D-GLUCOPYRANOSYL)-BENZYLALCOHOL, 4-(Hydroxymethyl)phenylbeta-D-Glucopyranoside, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-, C16964, 4-(.BETA.-D-GLUCOPYRANOSYL)-BENZYLALCOHOL, A833810, Q5526833, 4-(.BETA.-D-GLUCOPYRANOSYLOXY)BENZYL ALCOHOL, beta-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)PHENYL-, .BETA.-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)PHENYL, .BETA.-D-GLUCOPYRANOSIDE, 4-(HYDROXYMETHYL)PHENYL-, 4-HYDROXYBENZYL ALCOHOL 4-O-beta-D-GLUCOPYRANOSIDE, 4-HYDROXYBENZYL ALCOHOL 4-O-.BETA.-D-GLUCOPYRANOSIDE, NCGC00346601-02_C13H18O7_beta-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)-tetrahydro-2H-pyran-3,4,5-triol, 4-(Hydroxymethyl)phenyl beta-D-glucopyranoside, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 120.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCCC2)CC1
Deep Smiles OC[C@H]O[C@@H]Occcccc6))CO)))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 20.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC(OC2CCCCO2)CC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 292.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P51649, P80404
Iupac Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp -0.8
Gsk 4 400 Rule True
Molecular Formula C13H18O7
Scaffold Graph Node Bond Level c1ccc(OC2CCCCO2)cc1
Prediction Swissadme 0.0
Inchi Key PUQSUZTXKPLAPR-UJPOAAIJSA-N
Silicos It Class Soluble
Fcsp3 0.5384615384615384
Logs -1.132
Rotatable Bond Count 4.0
Logd -0.725
Synonyms gastrodin
Esol Class Very soluble
Functional Groups CO, cO[C@@H](C)OC
Compound Name Gastrodin
Prediction Hob Swissadme 0.0
Exact Mass 286.105
Formal Charge 0.0
Monoisotopic Mass 286.105
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 286.28
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 -0.6846359999999998
Inchi InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
Smiles C1=CC(=CC=C1CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False

  • 1. Outgoing r'ship FOUND_IN to/from Anethum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Dracunculus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Astilbe Koreana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Boronia Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cassia Carnaval (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Colchicum Macedonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Coprosma Acerosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Cranfillia Vulcanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Dalbergia Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Datura Stramonium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17184114
  • 13. Outgoing r'ship FOUND_IN to/from Dicliptera Riparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Dillenia Papuana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Euphorbia Caducifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Ficus Elastica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Hypericum Papuanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Inula Thapsoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Kaunia Arbuscularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Limeum Pterocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Lupinus Formosus (Plant) Rel Props:Source_db:npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22142199
  • 25. Outgoing r'ship FOUND_IN to/from Oxandra Xylopioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Palicourea Alpina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Persicaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Pleione Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Posoqueria Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Rhodomyrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Salix Sieboldiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Salvia Xalapensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Sambucus Ebulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Scrophularia Smithii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Solanum Torvum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Tanacetum Santolinoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Tylophora Flava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Wunderlichia Mirabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Zilla Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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