(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2S,3R)-7-methoxy-5-[(E)-3-methoxyprop-1-enyl]-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 155539157
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| Compound Synonyms | CHEMBL4514112 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2S,3R)-7-methoxy-5-[(E)-3-methoxyprop-1-enyl]-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C26H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZNXEURHGOYJEV-UEFIMYDASA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.262 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.692 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2S,3R)-7-methoxy-5-[(E)-3-methoxyprop-1-enyl]-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3098188857142867 |
| Inchi | InChI=1S/C26H32O9/c1-31-10-6-7-15-11-17-18(14-33-26-23(30)22(29)21(28)20(13-27)34-26)24(16-8-4-3-5-9-16)35-25(17)19(12-15)32-2/h3-9,11-12,18,20-24,26-30H,10,13-14H2,1-2H3/b7-6+/t18-,20+,21+,22-,23+,24+,26+/m0/s1 |
| Smiles | COC/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients