(1S,4aR,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 162905354
Connections displayed (default: 10).
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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 | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4aR,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C16H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPWWQPXTUDMRBI-FOMNDROISA-N |
| Fcsp3 | 0.6875 |
| Logs | -7.171 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.747 |
| Compound Name | (1S,4aR,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.116 |
| Formal Charge | 0.0 |
| 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 | 0.0480857999999999 |
| Inchi | InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8+,9-,10+,11-,12+,14-,15-,16+/m0/s1 |
| Smiles | C1=C[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)O)(CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lamium Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients