Ternstroside D
PubChem CID: 16091522
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| Compound Synonyms | TERNSTROSIDE D, CHEBI:66206, CHEMBL462809, DTXSID501131390, NSC741750, NSC-741750, 914649-26-6, Q27134742, 2-(3,4-dihydroxyphenyl)ethyl 6-O-[(3,4-dihydroxyphenyl)acetyl]-beta-D-glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl-6-O-(3,4-dihydroxyphenylethanoyl)-beta-D-glucopyranoside, I(2)-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 6-(3,4-dihydroxybenzeneacetate), [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C22H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYICXCOMJPCYON-MIUGBVLSSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -1.697 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.102 |
| Compound Name | Ternstroside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 466.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4700127090909096 |
| Inchi | InChI=1S/C22H26O11/c23-13-3-1-11(7-15(13)25)5-6-31-22-21(30)20(29)19(28)17(33-22)10-32-18(27)9-12-2-4-14(24)16(26)8-12/h1-4,7-8,17,19-26,28-30H,5-6,9-10H2/t17-,19-,20+,21-,22-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC3=CC(=C(C=C3)O)O)O)O)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