clauslactone A
PubChem CID: 10066950
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| Compound Synonyms | clauslactone A, CHEMBL485785 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-hydroxy-1-(4-methylidene-5-oxooxolan-2-yl)propan-2-yl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOASRYFWAJXZRX-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.701 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.36 |
| Compound Name | clauslactone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4759605846153856 |
| Inchi | InChI=1S/C19H18O7/c1-10-7-12(24-18(10)21)8-19(2,22)14-9-23-13-5-3-11-4-6-15(20)26-16(11)17(13)25-14/h3-6,12,14,22H,1,7-9H2,2H3 |
| Smiles | CC(CC1CC(=C)C(=O)O1)(C2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all