Apigenin 7-O-glucuronide
PubChem CID: 5319484
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 29741-09-1, Apigenin-7-glucuronide, Apigenin 7-glucuronide, apigenin-7-o-glucuronide, Apigenin 7-O-glucuronide, Scutellarin A, APIGENIN-7-O-GLUCRONIDE, (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid, 2CQ5KB3CH0, CHEMBL254213, Apigenin 7-O-.beta.-D-glucuronide, beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid, apigenin-7-O-beta-D-glucuronide, Apigenin 7-beta-glucuronide, Apigenin 7-O-beta-D-glucuronide, Apigenin-7-O-beta-D-glucuronoside, Apigenin 7-O-beta-D-glucuronopyranoside, UNII-2CQ5KB3CH0, MEGxp0_000795, SCHEMBL2400851, ACon1_001025, HY-N1454R, DTXSID10183893, CHEBI:181620, Apigenin-7-glucuronide (Standard), apigenin-7-O-betaD-glucuronic acid, HY-N1454, BDBM50241345, MFCD23699539, AKOS016011643, MA74543, NCGC00169746-01, BS-49735, CS-0016900, NS00097544, F17702, Apigenin 7-glucuronide, >=95% (LC/MS-ELSD), Apigenin 7-O-glucuronide, primary pharmaceutical reference standard, 4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranuronosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-, (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid, (2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-{[5-HYDROXY-2-(4-HYDROXYPHENYL)-4-OXOCHROMEN-7-YL]OXY}OXANE-2-CARBOXYLIC ACID, BENZOPYRAN-7-YL, .BETA.-D- (8CI) 5-HYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-7-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID, beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl), GLUCOPYRANOSIDURONIC ACID, 5-HYDROXY-2-(P-HYDROXYPHENYL)-4-OXO-4H-1-BENZOPYRAN-7-YL, .BETA.-D- |
|---|---|
| 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]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Description | Apigenin 7-o-glucuronide is a member of the class of compounds known as flavonoid-7-o-glucuronides. Flavonoid-7-o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Apigenin 7-o-glucuronide is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Apigenin 7-o-glucuronide can be found in globe artichoke, which makes apigenin 7-o-glucuronide a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P07943 |
| Iupac Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| 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 | JBFOLLJCGUCDQP-ZFORQUDYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.146 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.723 |
| Synonyms | Apigenin-7-O-beta-D-glucuronide, Apigenin-7-O-glucuronide, 7-o-glucuronides of apigenin, 7-o-glucuronides ofapigenin, apigenin 7-glucuronide, apigenin-7-glucuronide, apigenin-7-o-beta-d-glucuronopyranoside |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Apigenin 7-O-glucuronide |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9150568000000003 |
| Inchi | InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=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 |
| Taxonomy Direct Parent | Flavonoid-7-O-glucuronides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Achillea Serbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alluaudia Ascendens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Anisochilus Carnosus (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Anthemis Pseudocotula (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Baccharis Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bacopa Monnieri (Plant) Rel Props:Reference:ISBN:9788172361792 - 8. Outgoing r'ship
FOUND_INto/from Barleria Cristata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 9. Outgoing r'ship
FOUND_INto/from Bonnetia Dinizii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cardiospermum Halicacabum (Plant) Rel Props:Reference:ISBN:9788172360818 - 11. Outgoing r'ship
FOUND_INto/from Centaurea Collina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Crotalaria Juncea (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788172363178; ISBN:9788185042114 - 13. Outgoing r'ship
FOUND_INto/from Cynara Scolymus (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Dipteracanthus Prostratus (Plant) Rel Props:Reference:ISBN:9788172360481 - 15. Outgoing r'ship
FOUND_INto/from Echinocereus Blanckii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Epimedium Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Erigeron Annuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:ISBN:9788185042114 - 20. Outgoing r'ship
FOUND_INto/from Euonymus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Frasera Caroliniensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Glycosmis Ovoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Reference:ISBN:9770972795006 - 24. Outgoing r'ship
FOUND_INto/from Gmelina Asiatica (Plant) Rel Props:Reference:ISBN:9770972795006 - 25. Outgoing r'ship
FOUND_INto/from Hamelia Patens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 26. Outgoing r'ship
FOUND_INto/from Kniphofia Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Ledebouria Floribunda (Plant) Rel Props:Source_db:npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Mansoa Alliacea (Plant) Rel Props:Reference:ISBN:9770972795006 - 29. Outgoing r'ship
FOUND_INto/from Millingtonia Hortensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Pachyrhizus Tuberosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Pseudoscleropodium Purum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Rabdosia Weisiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Raukaua Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Sinapis Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 38. Outgoing r'ship
FOUND_INto/from Sorbus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:ISBN:9780896038776 - 40. Outgoing r'ship
FOUND_INto/from Teucrium Nuchense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Triticum Estivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145 - 43. Outgoing r'ship
FOUND_INto/from Veronica Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9788172361150