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Oroxindin

PubChem CID: 3084961

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Compound Synonyms Wogonoside, Oroxindin, 51059-44-0, Wogonin 7-O-glucuronide, Glychionide B, UNII-ETX4944Z3R, ETX4944Z3R, CHEBI:61282, MFCD08704808, 5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronide, wogonin 7-O-beta-glucuronine methyl ester, CHEMBL464732, wogonin 7-O-beta-D-glucuronide, DTXSID80199062, Wogonin 7-glucuronide, 5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid, (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid, Wogonoside (Standard), MEGxp0_000537, SCHEMBL26874304, ACon1_000851, HY-N0399R, DTXCID10121553, WOGONIN 7-beta-D-GLUCURONIDE, HY-N0399, BDBM50478452, AKOS015897144, CCG-269333, MW15965, Wogonin 7-O-b-D-glucuronide, Oroxindin, Wogonoside, >=95% (LC/MS-ELSD), WOGONIN 7-.BETA.-D-GLUCURONIDE, NCGC00169296-01, 1ST40015, WOGONIN 7-O-.BETA.-D-GLUCURONIDE, CS-0008934, W0012, WOGONIN 7-O-beta-D-GLUCURONOPYRANOSIDE, WOGONIN 7-O-.BETA.-D-GLUCURONOPYRANOSIDE, Q3356626, BRD-K72010518-001-01-0, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-HYDROXY-8-METHOXY-4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 172.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12
Np Classifier Class Flavones
Deep Smiles COccO[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))cccc6occc6=O)))cccccc6))))))))))O
Heavy Atom Count 33.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 763.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P35030, O60341
Iupac Name (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.4
Gsk 4 400 Rule False
Molecular Formula C22H20O11
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12
Prediction Swissadme 0.0
Inchi Key LNOHXHDWGCMVCO-NTKSAMNMSA-N
Silicos It Class Soluble
Fcsp3 0.2727272727272727
Logs -4.145
Rotatable Bond Count 5.0
Logd 0.935
Synonyms 5-hydroxy-8-methoxy-7-o-beta-d-glucuronyl-flavone (oroxindin), 5-hydroxy-8-methoxy-7-o-β-d-glucuronyl-flavone (oroxindin), oroxindin, wogonin, 7-o-glucuronide, wogonin-7-o-glucuronide
Esol Class Soluble
Functional Groups CC(=O)O, CO, c=O, cO, cOC, cO[C@@H](C)OC, coc
Compound Name Oroxindin
Prediction Hob Swissadme 0.0
Exact Mass 460.101
Formal Charge 0.0
Monoisotopic Mass 460.101
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 460.4
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 -3.1264624787878796
Inchi InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1
Smiles COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=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 Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Crambe Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Helichrysum Lindleyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Oroxylum Indicum (Plant) Rel Props:Reference:ISBN:9788172361792
  • 8. Outgoing r'ship FOUND_IN to/from Parinari Campestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Schinus Molle (Plant) Rel Props:Reference:ISBN:9788185042145
  • 15. Outgoing r'ship FOUND_IN to/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Stizophyllum Riparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Utricularia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Vincetoxicum Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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