Oroxylin A glucoronide
PubChem CID: 14655552
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| Compound Synonyms | 36948-76-2, Oroxylin A glucoronide, Oroxyloside, Oroxylin A-7-O-glucuronide, Oroxylin A 7-o-glucuronide, Oroxylin A 7-O-beta-D-glucuronide, Oroxylin 7-glucuronide, 6-Methoxybaicalein 7-glucuronide, O84RM2NAEQ, Oroxylin a-7-glucoronide, oroxylin 7-O-beta-D-glucuronide, DTXSID201310901, (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid, beta-D-Glucopyranosiduronic acid, 5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl, 5,7-dihydroxy-6-methoxyflavone 7-O-beta-D-glucuronide, 5-hydroxy-6-methoxy-flavone-7-yl beta-D-glucopyranosiduronic acid, 5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-HYDROXY-6-METHOXY-4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL, UNII-O84RM2NAEQ, MFCD23379930, MEGxp0_000536, CHEMBL4171934, SCHEMBL21695683, ACon1_001096, CHEBI:61670, HY-N2481R, DTXCID801740734, HY-N2481, MSK40013, AKOS027326569, MO74545, Oroxylin A-7-O-glucuronide (Standard), Oroxyloside, Oroxylin A 7-glucuronide, NCGC00169680-01, AC-34588, AS-82761, DA-66370, Oroxyloside, Oroxylin A-7-O--D-glucuronide, CS-0022752, OROXYLIN A-7-O-.BETA.-D-GLUCURONIDE, BRD-K83886129-001-01-1, Q27131267, (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid, NCGC00169680-02!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid, Oroxylin A 7-O-beta-D-glucuronideOroxylin A-7-O-glucuronide, Oroxylin A 7-O-beta-D-glucuronide, Oroxylin A 7-o-glucuronide |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 763.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXIPXNZUEQYPLZ-QSUZLTIMSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.913 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.945 |
| Compound Name | Oroxylin A glucoronide |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1264624787878796 |
| Inchi | InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all