Rhaponticin 2''-O-gallate
PubChem CID: 10325743
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| Compound Synonyms | Rhaponticin 2''-O-gallate, 94356-24-8, [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate, Rhaponticin 2 inverted exclamation marka inverted exclamation marka-O-gallate, (2S,3R,4S,5S,6R)-4,5-Dihydroxy-2-(3-hydroxy-5-((E)-3-hydroxy-4-methoxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl 3,4,5-trihydroxybenzoate, Rhaponticin 2????-O-gallate, CHEMBL320571, b-D-Glucopyranoside,3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl,2-(3,4,5-trihydroxybenzoate), (E)-, HY-N8125, AKOS040760674, FS-7247, DA-77438, CS-0140172, E88688 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C28H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBHYLGJAFYCFGS-XJVIDBJFSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.497 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.227 |
| Compound Name | Rhaponticin 2''-O-gallate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 572.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.67029584878049 |
| Inchi | InChI=1S/C28H28O13/c1-38-21-5-4-13(8-18(21)31)2-3-14-6-16(30)11-17(7-14)39-28-26(25(36)24(35)22(12-29)40-28)41-27(37)15-9-19(32)23(34)20(33)10-15/h2-11,22,24-26,28-36H,12H2,1H3/b3-2+/t22-,24-,25+,26-,28-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all