Lethedoside A
PubChem CID: 10390853
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| Compound Synonyms | LETHEDOSIDE A, 221289-20-9, 2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 2-(3,4-dimethoxyphenyl)-7-methoxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, 2-(3,4-dimethoxyphenyl)-7-methoxy-5-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, 2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, CHEMBL454822, HY-N3392, AKOS032948176, FS-9588, DA-64924, CS-0024089, 2-(3,4-Dimethoxyphenyl)-5-(-D-glucopyranosyloxy)-7-methoxy-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C24H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCKHKFVWKVWGMH-PFKOEMKTSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.104 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.76 |
| Compound Name | Lethedoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.851643914285715 |
| Inchi | InChI=1S/C24H26O11/c1-30-12-7-17-20(18(8-12)34-24-23(29)22(28)21(27)19(10-25)35-24)13(26)9-15(33-17)11-4-5-14(31-2)16(6-11)32-3/h4-9,19,21-25,27-29H,10H2,1-3H3/t19-,21-,22+,23-,24-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Agallocha (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bretschneidera Sinensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Cordia Sinensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Cordyceps Sinensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Cryptolepis Sinensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Diphylleia Sinensis (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Dolichos Sinensis (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Gleditsia Sinensis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Incarvillea Sinensis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Juglans Sinensis (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Macaranga Sinensis (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Miliusa Sinensis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Miscanthus Sinensis (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Neottia Sinensis (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Nyssa Sinensis (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Pseudotsuga Sinensis (Plant) Rel Props:Reference: - 25. Outgoing r'ship
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FOUND_INto/from Scopolia Sinensis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Selaginella Sinensis (Plant) Rel Props:Reference: - 28. Outgoing r'ship
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FOUND_INto/from Toona Sinensis (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Wisteria Sinensis (Plant) Rel Props:Reference: