6-Hydroxy-7-methoxydihydroligustilide
PubChem CID: 44575249
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| Compound Synonyms | 6-Hydroxy-7-methoxydihydroligustilide, 210036-09-2, CHEMBL473671, AKOS040763491, FS-8375 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P34969 |
| Iupac Name | (3Z)-3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C13H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJEUNELMMQEXLN-YHYXMXQVSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.401 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.512 |
| Compound Name | 6-Hydroxy-7-methoxydihydroligustilide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7997545999999995 |
| Inchi | InChI=1S/C13H18O4/c1-3-4-5-10-8-6-7-9(14)12(16-2)11(8)13(15)17-10/h5,9,12,14H,3-4,6-7H2,1-2H3/b10-5- |
| Smiles | CCC/C=C\1/C2=C(C(C(CC2)O)OC)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all