Tarennoside
PubChem CID: 182279
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| Compound Synonyms | Tarennoside, 61081-59-2, (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde, CHEBI:9403, CHEMBL482603, DTXSID00209955, C11654, (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde, AC1L4ANK, (1S,4aS,7aS)-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carbaldehyde, (1S,4aS,7aS)-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carbaldehyde, DTXCID50132446, Q27108382, Cyclopenta(c)pyran-4-carboxaldehyde, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7- (hydroxymethyl)-, (1S,4aS,7aS)-, Cyclopenta(c)pyran-4-carboxaldehyde, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)- |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C16H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSSBAEZXGJABKW-SWZHBTMOSA-N |
| Fcsp3 | 0.6875 |
| Logs | -0.969 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.508 |
| Compound Name | Tarennoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 358.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.011826600000000298 |
| Inchi | InChI=1S/C16H22O9/c17-3-7-1-2-9-8(4-18)6-23-15(11(7)9)25-16-14(22)13(21)12(20)10(5-19)24-16/h1,4,6,9-17,19-22H,2-3,5H2/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1 |
| Smiles | C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Genipa Americana (Plant) Rel Props:Source_db:cmaup_ingredients