4-[(2R,3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
PubChem CID: 25136967
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL21020340 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(2R,3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H28O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WKDDUPJDCWIWAP-WRMVBYCNSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.616 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.768 |
| Compound Name | 4-[(2R,3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 436.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.079385012903227 |
| Inchi | InChI=1S/C22H28O9/c1-27-15-5-11(6-16(28-2)19(15)25)21-13(9-23)14(10-24)22(31-21)12-7-17(29-3)20(26)18(8-12)30-4/h5-8,13-14,21-26H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H]([C@@H](O2)C3=CC(=C(C(=C3)OC)O)OC)CO)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Carpinifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Ludoviciana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleistopholis Staudtii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dipteryx Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Echinacea Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Galium Dasypodum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Helichrysum Lepidissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Helleborus Multifidus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Hopea Utilis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Hypericum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Leuzea Centauroides (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Litsea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Expansum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Osmorhiza Aristata (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Psychotria Serpens (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Pycnandra Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Stipa Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Vernonia Anisochaetoides (Plant) Rel Props:Source_db:cmaup_ingredients