(Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal
PubChem CID: 46906714
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| Compound Synonyms | (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal, CHEMBL1163242, CHEBI:174139, DTXSID401268695, 99217-07-9, (Z)-3-(2,4,5-trimethoxyphenyl)prop-2-enal, (2Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal, (2Z)-3-(2,4,5-trimethoxyphenyl)prop-2-enal |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=C/C=CcccOC))ccc6OC))))OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Cinnamaldehydes |
| Description | Isolated from the rhizomes of Acorus calamus (sweet flag). (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal is found in herbs and spices and root vegetables. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-(2,4,5-trimethoxyphenyl)prop-2-enal |
| Prediction Hob | 1.0 |
| Class | Cinnamaldehydes |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNAVOCNYHNNEQI-PLNGDYQASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | (z)-3-(2,4,5-trimethoxyphenyl)-2-propenal, (z)3-(2,4,5-trimethoxyphenyl)-2-propenal, z-3-(2,4,5-trimethoxyphenyl)-2-propenal |
| Esol Class | Soluble |
| Functional Groups | c/C=CC=O, cOC |
| Compound Name | (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3497879999999993 |
| Inchi | InChI=1S/C12H14O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-8H,1-3H3/b5-4- |
| Smiles | COC1=CC(=C(C=C1/C=C\C=O)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cinnamaldehydes |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all