Dihydrodehydrodiconiferyl Alcohol Beta-D-Xylopyranoside
PubChem CID: 71458438
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| Compound Synonyms | Dihydrodehydrodiconiferyl Alcohol Beta-D-Xylopyranoside, (2R,3R,4S,5R)-2-(((2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl)methoxy)oxane-3,4,5-triol, (2R,3R,4S,5R)-2-[[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol, (2r,3r,4s,5r)-2-{[(2r,3r)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxane-3,4,5-triol, CHEMBL2152485, 1048996-18-4, F94169 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,4S,5R)-2-[[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C25H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZLTWCGHVQYMHT-AEWAWPMYSA-N |
| Fcsp3 | 0.52 |
| Logs | -3.394 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.268 |
| Compound Name | Dihydrodehydrodiconiferyl Alcohol Beta-D-Xylopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9061444857142877 |
| Inchi | InChI=1S/C25H32O10/c1-31-19-10-14(5-6-17(19)27)23-16(11-33-25-22(30)21(29)18(28)12-34-25)15-8-13(4-3-7-26)9-20(32-2)24(15)35-23/h5-6,8-10,16,18,21-23,25-30H,3-4,7,11-12H2,1-2H3/t16-,18+,21-,22+,23-,25+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@H]2CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)OC)CCCO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Subavenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all