(2S,3R,4S,5S,6R)-2-[5-hydroxy-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5321886
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| Compound Synonyms | CHEMBL5268608 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[5-hydroxy-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C26H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIDQTNPRNYPBCR-NOAXIPAFSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -1.909 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.282 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[5-hydroxy-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 568.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5296736000000015 |
| Inchi | InChI=1S/C26H32O14/c27-9-16-18(31)20(33)22(35)25(38-16)37-15-8-14(30)7-12(4-1-11-2-5-13(29)6-3-11)24(15)40-26-23(36)21(34)19(32)17(10-28)39-26/h1-8,16-23,25-36H,9-10H2/b4-1+/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26+/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients