(1S,4aS,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 23304333
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4aS,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Is Pains | False |
| Molecular Formula | C16H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVXWFPTVHBWJOU-CEUDXEMUSA-N |
| Fcsp3 | 0.6875 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1S,4aS,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.116 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 390.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 390.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.451285799999999 |
| Inchi | InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7?,8-,9-,10+,11-,12-,13-,15+,16+/m1/s1 |
| Smiles | C1=C([C@@H]2[C@H](C1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients