Grayanoside A
PubChem CID: 11733480
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Grayanoside A, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, ((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-(4-hydroxyphenyl)ethoxy)oxan-2-yl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL4216332, NS00093929, 110978-95-5 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C24H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPASGSSMBIZMDX-WNENLGFLSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.851 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.048 |
| Compound Name | Grayanoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.195440070588236 |
| Inchi | InChI=1S/C24H28O10/c1-31-18-12-15(4-8-17(18)26)5-9-20(27)33-13-19-21(28)22(29)23(30)24(34-19)32-11-10-14-2-6-16(25)7-3-14/h2-9,12,19,21-26,28-30H,10-11,13H2,1H3/b9-5+/t19-,21-,22+,23-,24-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all