6-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole
PubChem CID: 76310172
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3104950 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YCVPIUIGBBJALE-WVGOSAFVSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.7 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.077 |
| Compound Name | 6-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.881695657142857 |
| Inchi | InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3/t12-,13+,20-,21+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Abelia Chinensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Actinidia Chinensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Aesculus Chinensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
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
FOUND_INto/from Alpinia Chinensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
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
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Aucuba Chinensis (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Belamcanda Chinensis (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Blumea Chinensis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
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FOUND_INto/from Breonia Chinensis (Plant) Rel Props:Reference: - 19. Outgoing r'ship
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FOUND_INto/from Dianthus Chinensis (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Dicliptera Chinensis (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Eremurus Chinensis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Fraxinus Chinensis (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Reference: - 29. Outgoing r'ship
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FOUND_INto/from Iris Lactea (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Ixeris Chinensis (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Ixora Chinensis (Plant) Rel Props:Reference: - 34. Outgoing r'ship
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FOUND_INto/from Listea Chinensis (Plant) Rel Props:Reference: - 37. Outgoing r'ship
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FOUND_INto/from Rhus Chinensis (Plant) Rel Props:Reference: - 51. Outgoing r'ship
FOUND_INto/from Rosa Chinensis (Plant) Rel Props:Reference: - 52. Outgoing r'ship
FOUND_INto/from Salacia Chinensis (Plant) Rel Props:Reference: - 53. Outgoing r'ship
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FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
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FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Reference: - 63. Outgoing r'ship
FOUND_INto/from Stauntonia Chinensis (Plant) Rel Props:Reference: - 64. Outgoing r'ship
FOUND_INto/from Swertia Chinensis (Plant) Rel Props:Reference: - 65. Outgoing r'ship
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