4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-, (2S)-
PubChem CID: 14157910
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| Compound Synonyms | 28590-40-1, 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-, (2S)-, Hesperetin-7-methyl ether, 7-METHOXYHESPERETIN, CHEMBL2234487, SCHEMBL22485515, HY-N7636, AKOS040760625, MS-24656, CS-0134905, G18088, (S)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychroman-4-one, (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzopyran-4-one, (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWBHKKLWSUFUNZ-HNNXBMFYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -4.696 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.986 |
| Compound Name | 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-, (2S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8351027565217395 |
| Inchi | InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3/t15-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Albizia Chinensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Albizzia Chinensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Reference: - 7. Outgoing r'ship
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FOUND_INto/from Anthocephalus Chinensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Aralia Chinensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Arundina Chinensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
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FOUND_INto/from Blumea Chinensis (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Boerhavia Chinensis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Breonia Chinensis (Plant) Rel Props:Reference: - 22. Outgoing r'ship
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FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Cryptocarya Chinensis (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Cuscuta Chinensis (Plant) Rel Props:Reference: - 29. Outgoing r'ship
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FOUND_INto/from Desmos Chinensis (Plant) Rel Props:Reference: - 32. Outgoing r'ship
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FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
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FOUND_INto/from Listea Chinensis (Plant) Rel Props:Reference: - 67. Outgoing r'ship
FOUND_INto/from Litchi Chinensis (Plant) Rel Props:Reference: - 68. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Reference: - 69. Outgoing r'ship
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FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Reference: - 74. Outgoing r'ship
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