Tenuifoliside D
PubChem CID: 5321809
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| Compound Synonyms | Tenuifoliside D, UNII-GQ54JB5XIT, GQ54JB5XIT, 139726-38-8, D-Glucitol, 1,5-anhydro-, 6-((2E)-3-(3,4,5-trimethoxyphenyl)-2-propenoate), D-Glucitol, 1,5-anhydro-, 6-(3-(3,4,5-trimethoxyphenyl)-2-propenoate), (E)-, D-Glucitol, 1,5-anhydro-, 6-[(2E)-3-(3,4,5-trimethoxyphenyl)-2-propenoate], [(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate, ((2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate, DTXSID201145920, Q27279229 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C18H24O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AMEZBGPRIRXFEL-FLYJURCFSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.46 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.675 |
| Compound Name | Tenuifoliside D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8281066444444454 |
| Inchi | InChI=1S/C18H24O9/c1-23-12-6-10(7-13(24-2)18(12)25-3)4-5-15(20)27-9-14-17(22)16(21)11(19)8-26-14/h4-7,11,14,16-17,19,21-22H,8-9H2,1-3H3/b5-4+/t11-,14+,16+,17+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients