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Baicalin

PubChem CID: 64982

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Compound Synonyms Baicalin, 21967-41-9, Baicalein 7-O-glucuronide, 7-D-Glucuronic acid-5,6-dihydroxyflavone, Baicalein 7-glucuronide, CHEBI:2981, MFCD00134418, 347Q89U4M5, 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid, 7-D-glucuronic acid-5,6-dihydroxy-flavone, CHEMBL485818, UNII-347Q89U4M5, 5,6,7-trihydroxyflavone 7-O-beta-D-glucuronide, BAICALIN 7-B-D-GLUCURONIDE, Baicalein 7-O-.beta.-D-glucuronide, beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl, (2S,3S,4S,5R,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, BAICALEIN 7-O-BETA-D-GLUCURONIDE, (2S,3S,4S,5R,6R)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid, 5,6-Dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl, A-D-Glucopyranosiduronic Acid, BAICALEIN 7-O-GLUCURONIDE (USP-RS), BAICALEIN 7-O-GLUCURONIDE [USP-RS], baikalin, Baicalin,(S), (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid, 0XE, ss-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl, Baicalin (6CI,7CI,8CI), Baicalein 7-O-glucuronide, Baicalein 7-O-ss-D-glucuronide, Baicalein 7-glucuronide, Baicalin (Standard), Baicalin, 95%, (2S,3S,4S,5R,6S)-6-((5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid, BAICALIN [VANDF], Baicalein-7-D-glucuronide, BAICALIN [WHO-DD], 31564-28-0, SCHEMBL285082, GTPL13076, HY-N0197R, TJN-151, DTXSID701346569, GLXC-10491, Baicalin, >=99.0% (HPLC), HY-N0197, BDBM50242173, AKOS007930529, AKOS015955933, Baicalin 1000 microg/mL in Methanol, AC-7990, CCG-214128, CS-5302, MB08110, Baicalein 7-beta-D-glucopyranosiduronate, compound 15 [PMID: 37666112], NCGC00386028-03, (2S,3S,4S,5R,6S)-6-(5,6-DIHYDROXY-4-OXO-2-PHENYL-CHROMEN-7-YL)OXY-3,4,5-TRIHYDROXY-OXANE-2-CARBOXYLIC ACID, (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid, 1ST40031, AS-13226, PD132941, NS00097648, Q2879368, BRD-K49962337-001-01-1, Baicalin, European Pharmacopoeia (EP) Reference Standard, 5,6,7-Trihydroxyflavone-7-O-.beta.-D-glucopyranosideuronic acid, Baicalin, 5,6-Dihydroxy-4-oxygen-2-phenyl-4H-1-benzopyran-7-beta-D-glucuronide, (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylicacid, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5,6-DIHYDROXY-4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 183.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12
Np Classifier Class Flavones
Deep Smiles OC=O)[C@H]O[C@@H]Occcoccc=O)c6cc%10O))O)))))cccccc6))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 32.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 748.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id Q16445, P35030, Q92887, P34969, P48147, P27487, P14635, P03372, Q63120, O94956, Q9NPD5, Q9Y6L6, P05177, n.a., O60341, P0DTD1, P09467
Iupac Name (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT1591, NPT1592, NPT208
Xlogp 1.1
Gsk 4 400 Rule False
Molecular Formula C21H18O11
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12
Prediction Swissadme 0.0
Inchi Key IKIIZLYTISPENI-ZFORQUDYSA-N
Silicos It Class Soluble
Fcsp3 0.238095238095238
Logs -3.671
Rotatable Bond Count 4.0
Logd 0.236
Synonyms baicalein-7-glucuronide, baicalin
Esol Class Soluble
Functional Groups CC(=O)O, CO, c=O, cO, cO[C@@H](C)OC, coc
Compound Name Baicalin
Prediction Hob Swissadme 0.0
Exact Mass 446.085
Formal Charge 0.0
Monoisotopic Mass 446.085
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 446.4
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 -2.9150568000000003
Inchi InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Smiles C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Aloe Saponaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Androsace Septentrionalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Trojanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Calocephalus Knappii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Crambe Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cussonia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Euphorbia Fortissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Helichrysum Lindleyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Hypericum Perforatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15449017
  • 15. Outgoing r'ship FOUND_IN to/from Oroxylum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15467199
  • 17. Outgoing r'ship FOUND_IN to/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Parinari Campestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Plantago Major (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 20. Outgoing r'ship FOUND_IN to/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Prunus Salicina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Scutellaria Galericulata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 31. Outgoing r'ship FOUND_IN to/from Scutellaria Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Sigesbeckia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Stizophyllum Riparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Theobroma Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Utricularia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Vincetoxicum Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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