(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 90682210
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3290507 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P05067 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C26H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYQGXMHEFILHCV-DNABOVRESA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.245 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.406 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4788922000000007 |
| Inchi | InChI=1S/C26H32O11/c27-9-16(5-14-1-3-18-20(7-14)35-12-33-18)17(6-15-2-4-19-21(8-15)36-13-34-19)11-32-26-25(31)24(30)23(29)22(10-28)37-26/h1-4,7-8,16-17,22-31H,5-6,9-13H2/t16-,17-,22+,23+,24-,25+,26+/m0/s1 |
| Smiles | C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Acacia Glaucescens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Glaucescens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Schisandra Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
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FOUND_INto/from Vincetoxicum Glaucescens (Plant) Rel Props:Reference: