(-)-3-Butylphthalide
PubChem CID: 11116832
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| Compound Synonyms | (3S)-BUTYLPHTHALIDE, 3413-15-8, L-Butylphthalide, 1(3H)-Isobenzofuranone, 3-butyl-, (S)-, Butylphthalide, (S)-, (3S)-3-BUTYL-3H-2-BENZOFURAN-1-ONE, 1XH7JED512, (S)-3-butylisobenzofuran-1(3H)-one, 1(3H)-Isobenzofuranone, 3-butyl-, (3S)-, (s)-3-butylphthalide, (-)-3-Butylphthalide, S)-3-N-butylphthalide, UNII-1XH7JED512, (S)-NBP, CHEMBL250205, SCHEMBL3756573, HY-B0647A, DTXSID80455776, GLXC-20736, BDBM50180660, AKOS037515217, CS-0018565, NS00099313, (3S)-3-butyl-1,3-dihydro-2-benzofuran-1-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q920B6 |
| Iupac Name | (3S)-3-butyl-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C12H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HJXMNVQARNZTEE-NSHDSACASA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.747 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.306 |
| Compound Name | (-)-3-Butylphthalide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9026432571428566 |
| Inchi | InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1 |
| Smiles | CCCC[C@H]1C2=CC=CC=C2C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all