Goniothalamin Epoxide
PubChem CID: 11042149
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| Compound Synonyms | goniothalamin epoxide, (2R)-2-[(2S,3S)-3-Phenyloxiran-2-yl]-2,3-dihydropyran-6-one, (2R)-2-((2S,3S)-3-phenyloxiran-2-yl)-2,3-dihydropyran-6-one, Isogoniothalamin epoxide, CHEMBL468242, 110011-51-3 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R)-2-[(2S,3S)-3-phenyloxiran-2-yl]-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C13H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMKNQTQLCWOLSD-WXHSDQCUSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.564 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.852 |
| Compound Name | Goniothalamin Epoxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 216.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5672631999999997 |
| Inchi | InChI=1S/C13H12O3/c14-11-8-4-7-10(15-11)13-12(16-13)9-5-2-1-3-6-9/h1-6,8,10,12-13H,7H2/t10-,12+,13+/m1/s1 |
| Smiles | C1C=CC(=O)O[C@H]1[C@H]2[C@@H](O2)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Monelli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eliokarmos Thyrsoides (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Amuyon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gymnacranthera Paniculata (Plant) Rel Props:Source_db:npass_chem_all