Rhaponticin 6''-O-gallate
PubChem CID: 10076782
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| Compound Synonyms | Rhaponticin 6''-O-gallate, 94356-23-7, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate, Rhaponticin 6 inverted exclamation marka inverted exclamation marka-O-gallate, ((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(3-hydroxy-5-((E)-3-hydroxy-4-methoxystyryl)phenoxy)tetrahydro-2H-pyran-2-yl)methyl 3,4,5-trihydroxybenzoate, Rhaponticin 6????-O-gallate, CHEMBL113598, HY-N8129, AKOS040760675, FS-7246, DA-77439, CS-0140176, E88659 |
|---|---|
| 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 |
| Uniprot Id | P03372 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C28H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEOKFDGOFROELJ-XJVIDBJFSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.702 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.324 |
| Compound Name | Rhaponticin 6''-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 | -4.32379584878049 |
| Inchi | InChI=1S/C28H28O13/c1-38-21-5-4-13(8-18(21)30)2-3-14-6-16(29)11-17(7-14)40-28-26(36)25(35)24(34)22(41-28)12-39-27(37)15-9-19(31)23(33)20(32)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)COC(=O)C4=CC(=C(C(=C4)O)O)O)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