Ternstroside E
PubChem CID: 16091523
Connections displayed (default: 10).
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| Compound Synonyms | TERNSTROSIDE E, CHEBI:66207, CHEMBL1162980, DTXSID501138384, NSC741751, NSC-741751, 914649-31-3, Q27134744, 2-(4-hydroxyphenyl)ethyl 2-O-(3,4-dihydroxyphenylethanoyl)-beta-D-glucopyranoside, 2-(4-hydroxyphenyl)ethyl 2-O-[(3,4-dihydroxyphenyl)acetyl]-beta-D-glucopyranoside, I(2)-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl, 2-(3,4-dihydroxybenzeneacetate), [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 2-(3,4-dihydroxyphenyl)acetate |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 2-(3,4-dihydroxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C22H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCKBTWNNYSDHSE-MIUGBVLSSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -1.709 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.57 |
| Compound Name | Ternstroside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.952528000000001 |
| Inchi | InChI=1S/C22H26O10/c23-11-17-19(28)20(29)21(32-18(27)10-13-3-6-15(25)16(26)9-13)22(31-17)30-8-7-12-1-4-14(24)5-2-12/h1-6,9,17,19-26,28-29H,7-8,10-11H2/t17-,19-,20+,21-,22-/m1/s1 |
| Smiles | C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ternstroemia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all