(E)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID: 52326187
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| Compound Synonyms | CHEMBL4069763 |
|---|---|
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 287.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C13H15NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XSJGDQTVPSRYCA-KZQRZKTQSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -1.932 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.677 |
| Compound Name | (E)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 233.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.105 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 233.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5699318705882352 |
| Inchi | InChI=1S/C13H15NO3/c15-11-8-14(9-12(11)16)13(17)7-6-10-4-2-1-3-5-10/h1-7,11-12,15-16H,8-9H2/b7-6+/t11-,12-/m0/s1 |
| Smiles | C1[C@@H]([C@H](CN1C(=O)/C=C/C2=CC=CC=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients