Koaburaside
PubChem CID: 5318820
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| Compound Synonyms | Koaburaside, 41653-73-0, (2S,3R,4S,5S,6R)-2-(4-hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, J8R952KQV3, beta-D-Glucopyranoside, 4-hydroxy-3,5-dimethoxyphenyl, (2S,3R,4S,5S,6R)-2-(4-Hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, UNII-J8R952KQV3, 4-Hydroxy-3,5-dimethoxyphenyl Beta-D-glucopyranoside, CHEMBL513117, (-)-3,5-Dimethoxy-4-hydroxyphenyl beta-D-glucopyranoside, DTXSID301045650, HY-N3421, AKOS032962323, FS-9881, DA-54651, CS-0024187, Q15426244, 3,5-dimethoxy-4-hydroxyphenol-1-O-beta-d-glucopyranoside, 4-HYDROXY-3,5-DIMETHOXYPHENYL .BETA.-D-GLUCOPYRANOSIDE, (-)-3,5-DIMETHOXY-4-HYDROXYPHENYL .BETA.-D-GLUCOPYRANOSIDE, 4-Hydroxy-3,5-dimethoxyphenyl -D-glucopyranoside, (-)-3,5-Dimethoxy-4-hydroxyphenyl -D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-(4-hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C14H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWHCKWOYUSDWOF-RGCYKPLRSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.83 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.344 |
| Compound Name | Koaburaside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1963344782608694 |
| Inchi | InChI=1S/C14H20O9/c1-20-7-3-6(4-8(21-2)10(7)16)22-14-13(19)12(18)11(17)9(5-15)23-14/h3-4,9,11-19H,5H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Banisteriopsis Caapi (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Garcinia Purpurea (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Knoxia Valerianoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all