Swerilactone N
PubChem CID: 53494394
Connections displayed (default: 10).
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| Compound Synonyms | Swerilactone N, CHEBI:69298, 5-((1S)-1-hydroxy-3-oxobutyl)-3,4-dihydroisochromen-1-one, 5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one, CHEMBL1817921, Q27137640 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C13H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUHKDTASENLCRJ-LBPRGKRZSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.744 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.318 |
| Compound Name | Swerilactone N |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7398326705882348 |
| Inchi | InChI=1S/C13H14O4/c1-8(14)7-12(15)10-3-2-4-11-9(10)5-6-17-13(11)16/h2-4,12,15H,5-7H2,1H3/t12-/m0/s1 |
| Smiles | CC(=O)C[C@@H](C1=CC=CC2=C1CCOC2=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Macrobotrys (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Leontice Leontopetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Swertia Leducii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all