Angiopterlactone A
PubChem CID: 44140025
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| Compound Synonyms | Angiopterlactone A, (2S,3S)-3-((2R,3R)-2-((1S)-1-hydroxyethyl)-5-oxooxolan-3-yl)oxy-2-methyl-2,3-dihydropyran-6-one, (2S,3S)-3-[(2R,3R)-2-[(1S)-1-hydroxyethyl]-5-oxooxolan-3-yl]oxy-2-methyl-2,3-dihydropyran-6-one, CHEMBL564792 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S)-3-[(2R,3R)-2-[(1S)-1-hydroxyethyl]-5-oxooxolan-3-yl]oxy-2-methyl-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C12H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BRMROXXXIVEVKO-DADSOTLSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.059 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.833 |
| Compound Name | Angiopterlactone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 256.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 256.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2433747999999998 |
| Inchi | InChI=1S/C12H16O6/c1-6(13)12-9(5-11(15)18-12)17-8-3-4-10(14)16-7(8)2/h3-4,6-9,12-13H,5H2,1-2H3/t6-,7-,8-,9+,12+/m0/s1 |
| Smiles | C[C@H]1[C@H](C=CC(=O)O1)O[C@@H]2CC(=O)O[C@@H]2[C@H](C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angiopteris Caudatiformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all