7-O-Ethylmorroniside
PubChem CID: 124585685
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 7-O-Ethylmorroniside, 945721-10-8, Methyl (1S,3R,4aS,8S,8aS)-3-ethoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate, 7-O-ethyl-morroniside, CHEMBL4167273, CHEBI:228845, HY-N2608, BDBM50279556, AKOS030573660, CS-0023011, methyl (1S,4aS,6R,8S,8aS)-6-ethoxy-8-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,3R,4aS,8S,8aS)-3-ethoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT38 |
| Xlogp | -0.9 |
| Molecular Formula | C19H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRKFOLIBBQDADK-LEYKIWRXSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -1.213 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.891 |
| Compound Name | 7-O-Ethylmorroniside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5045156000000013 |
| Inchi | InChI=1S/C19H30O11/c1-4-26-12-5-9-10(17(24)25-3)7-27-18(13(9)8(2)28-12)30-19-16(23)15(22)14(21)11(6-20)29-19/h7-9,11-16,18-23H,4-6H2,1-3H3/t8-,9+,11+,12+,13+,14+,15-,16+,18-,19-/m0/s1 |
| Smiles | CCO[C@H]1C[C@H]2[C@@H]([C@@H](O1)C)[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients