Neodifengpin
PubChem CID: 46834834
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| Compound Synonyms | neodifengpin, (4-((E)-3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl) (E)-3-phenylprop-2-enoate, [4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenyl] (E)-3-phenylprop-2-enoate, CHEMBL1094459 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCYOWNRHTAWRSF-GOKBKIRCSA-N |
| Fcsp3 | 0.15 |
| Logs | -4.61 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.133 |
| Compound Name | Neodifengpin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9573250000000004 |
| Inchi | InChI=1S/C20H20O5/c1-23-17-13-16(9-6-12-21)14-18(24-2)20(17)25-19(22)11-10-15-7-4-3-5-8-15/h3-11,13-14,21H,12H2,1-2H3/b9-6+,11-10+ |
| Smiles | COC1=CC(=CC(=C1OC(=O)/C=C/C2=CC=CC=C2)OC)/C=C/CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all