Swerilactone M
PubChem CID: 53483971
Connections displayed (default: 10).
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| Compound Synonyms | Swerilactone M, CHEBI:69297, 7-acetyl-5-((1S)-1-hydroxyethyl)-3,4-dihydroisochromen-1-one, 7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one, CHEMBL1817920, Q27137639 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C13H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DGTOBGOQSPGHCS-QMMMGPOBSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.82 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.167 |
| Compound Name | Swerilactone M |
| 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 | -2.0578326705882346 |
| Inchi | InChI=1S/C13H14O4/c1-7(14)9-5-11(8(2)15)10-3-4-17-13(16)12(10)6-9/h5-6,8,15H,3-4H2,1-2H3/t8-/m0/s1 |
| Smiles | C[C@@H](C1=CC(=CC2=C1CCOC2=O)C(=O)C)O |
| Nring | 2.0 |
| 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