Apigenin 7-O-methylglucuronide
PubChem CID: 13844658
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| Compound Synonyms | 53538-13-9, Apigenin 7-O-methylglucuronide, (2S,3S,4S,5R,6S)-Methyl 3,4,5-trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylate, CHEMBL464868, methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate, apigenin-7-O-beta-D-glucuronide methyl ester, methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylate, BDBM50251270, AKOS024258585, FS-9987, PD183940, (2S,3S,4S,5R,6S)-Methyl3,4,5-trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylate, METHYL (2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-{[5-HYDROXY-2-(4-HYDROXYPHENYL)-4-OXOCHROMEN-7-YL]OXY}OXANE-2-CARBOXYLATE |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P07943, P14679 |
| Iupac Name | methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXKIWCKZQFBXIR-SXFAUFNYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.108 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.544 |
| Compound Name | Apigenin 7-O-methylglucuronide |
| 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 | -3.132712078787879 |
| Inchi | InChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-6-12(24)16-13(25)8-14(32-15(16)7-11)9-2-4-10(23)5-3-9/h2-8,17-20,22-24,26-28H,1H3/t17-,18-,19+,20-,22+/m0/s1 |
| Smiles | COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Erigeron Aegyptiacus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Erigeron Annuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erigeron Bellidioides (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Erigeron Breviscapus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Erigeron Crispus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Erigeron Floribundus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Erigeron Karvinskianus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Erigeron Kumaunensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Erigeron Linifolius (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Erigeron Multiradiatus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Erigeron Philadelphicus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Erigeron Sublyratus (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Erigeron Sumatrensis (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Erigeron Trilobus (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Onopordum Acanthium (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Onopordum Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Onopordum Algeriense (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Onopordum Anatolicum (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Onopordum Illyricum (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Reference: