Pterosin U
PubChem CID: 46848402
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| Compound Synonyms | 56227-02-2, Pterosin U, CHEMBL4087977, DB-321970, (2S,3S)-2,3-DIHYDRO-3-HYDROXY-6-(2-HYDROXYETHYL)-5,7-BIS(HYDROXYMETHYL)-2-METHYL-1H-INDEN-1-ONE, (2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-5,7-bis(hydroxymethyl)-2-methyl-2,3-dihydroinden-1-one |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-5,7-bis(hydroxymethyl)-2-methyl-2,3-dihydroinden-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C14H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXTJDEMVBDBILK-CPFSXVBKSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.962 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.155 |
| Compound Name | Pterosin U |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 266.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7866008105263154 |
| Inchi | InChI=1S/C14H18O5/c1-7-13(18)10-4-8(5-16)9(2-3-15)11(6-17)12(10)14(7)19/h4,7,13,15-18H,2-3,5-6H2,1H3/t7-,13-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)CO)CCO)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pteris Kiuschiuensis (Plant) Rel Props:Source_db:cmaup_ingredients