4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-
PubChem CID: 3594
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| Compound Synonyms | Hesperidine, Hesperetin-7-rutinoside, Hesperidin, (2S)-, USAF CF-3, Hesperitin-7-rhamnoglucoside, Hesperidin, (S)-(-)-, NSC44184, MFCD00075663, Hesperetin, 7-(6-O-(6-deoxy-.alpha.-L-mannopyranosyl))-.beta.-D-glucopyranoside), Hesperetin, 7-[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)]-.beta.-D-glucopyranoside), Hesperetin-7-O-rutinoside, Usaf cf-3 f1 gluco rhamno, SCHEMBL765367, CHEMBL1535112, SCHEMBL22946699, DTXSID50859444, HMS3370H06, HMS3373M16, HMS3656E03, AKOS024282619, NCGC00017348-02, NCGC00142526-01, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{3,4,5-trihydroxy-6-[(3,4,5-trihydro xy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yloxy))methyl](2H-3,4,5,6-tetrahydrop yran-2-yloxy)}chroman-4-one, AC-13980, AC-34057, SY059206, B0005-464965, Glucopyranoside, hesperetin-7(6-O-(6-deoxy-.alpha.-L-mannopyranosyl))-, .beta.-D-, 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-, 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside, 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside, (S)- #, WLN: T66 BO EVT&J CR CQ DO1& GQ IO- BT6OTJ CQ DQ EQ F1O- BT6OTJ CQ DQ EQ F1 GLUCO RHAMNO |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9NUW8, Q9UBT6, n.a., P27695 |
| Iupac Name | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT50 |
| Xlogp | -1.1 |
| Molecular Formula | C28H34O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUQPHWDTPGMPEX-UHFFFAOYSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -3.504 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.156 |
| Compound Name | 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2818146279069804 |
| Inchi | InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Breea Segeta (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cirsium Setosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Desmodium Styracifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Sigesbeckia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Taraxacum Borealisinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Taraxacum Platycarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all