4-Hydroxy-3-methoxycinnamaldehyde
PubChem CID: 5280536
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| Compound Synonyms | Coniferaldehyde, Coniferyl aldehyde, 4-HYDROXY-3-METHOXYCINNAMALDEHYDE, 458-36-6, 20649-42-7, Ferulaldehyde, 3-(4-Hydroxy-3-methoxyphenyl)acrylaldehyde, Ferulyl aldehyde, coniferylaldehyde, p-Coniferaldehyde, trans-coniferyl aldehyde, (E)-Ferulaldehyde, 3-Methoxy-4-hydroxycinnamaldehyde, trans-Coniferaldehyde, 3-(4-Hydroxy-3-methoxyphenyl)prop-2-enal, trans-Ferulaldehyde, 2-Propenal, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)-, Cinnamaldehyde, 4-hydroxy-3-methoxy-, (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal, (E)-3-(4-Hydroxy-3-methoxyphenyl)acrylaldehyde, (2e)-3-(4-Hydroxy-3-Methoxyphenyl)prop-2-Enal, 2-Methoxy-4-(3-oxo-1-propenyl)phenol, 4-Hydroxy-3-methoxy-trans-cinnamaldehyde, 3-(4-Hydroxy-3-methoxyphenyl)-2-propenal, 06TPT01AD5, CHEMBL242529, CHEBI:16547, 2-Propenal, 3-(4-hydroxy-3-methoxyphenyl), (E)-, UNII-06TPT01AD5, Ferulic Aldehyde, Coniferylic aldehyde, (E)-coniferaldehyde, MFCD00075811, Trans-Coniferylaldehyde, bmse000422, bmse000601, bmse010076, SCHEMBL167835, E-Coniferyl aldehyde, trans-Coniferaldehyde, trans-Coniferyl aldehyde, DTXSID10174685, 4-Hydroxy3-Methoxy Cinnamaldehyde, HY-N2535, HY-N3616, STR05037, 4-hydroxy-3-methoxycinnamic aldehyde, BDBM50211193, s9221, STL479559, AKOS015916118, CCG-266411, FH74153, 4-Hydroxy-3-methoxycinnamaldehyde, 98%, AC-34773, DA-62455, CS-0022807, CS-0023941, NS00066975, C02666, Coniferaldehyde, 4-Hydroxy-3-methoxycinnamaldehyde, (2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenal, (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal, Q63390505, Z1255419416, 5DF06912-B0DD-4C76-B493-29D29F746430, InChI=1/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=C/C=C/cccccc6)OC)))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenols |
| Description | Coniferyl aldehyde, also known as 4-hydroxy-3-methoxycinnamaldehyde or 4-hm-ca, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Coniferyl aldehyde is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Coniferyl aldehyde can be found in a number of food items such as pear, common walnut, kelp, and citrus, which makes coniferyl aldehyde a potential biomarker for the consumption of these food products. Coniferyl aldehyde is a low molecular weight phenolic compound susceptible to be extracted from cork stoppers into wine . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P47989, O42713 |
| Iupac Name | (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT967 |
| Xlogp | 1.5 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKZBBWMURDFHNE-NSCUHMNNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -1.919 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.48 |
| Synonyms | 2-Propenal, 3-(4-hydroxy-3-methoxyphenyl), (E)-, 3-(4-Hydroxy-3-methoxyphenyl)prop-2-enal, 3-Methoxy-4-hydroxycinnamaldehyde, 4-Hydroxy-3-methoxycinnamaldehyde, 4-Hydroxy-3-methoxycinnamic aldehyde, Coniferaldehyde, Coniferyl-aldehyde, Ferulaldehyde, (e)-Coniferaldehyde, Coniferylaldehyde, trans-Coniferyl aldehyde, Coniferyl aldehyde, Coniferaldehyde, (e)-isomer, 4-HM-CA, (2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenal, (2E)-4-Hydroxy-3-methoxycinnamaldehyde, (e)-3-(4-Hydroxy-3-methoxyphenyl)acrylaldehyde, (e)-3-(4-Hydroxy-m-methoxyphenyl)prop-2-enal, (e)-Coniferyl aldehyde, (e)-Ferulaldehyde, 2-Methoxy-4-(3-oxo-1-propenyl)phenol, 3-(4-Hydroxy-3-methoxyphenyl)-2-propenal, 3-(4-Hydroxy-3-methoxyphenyl)acrolein, 3-(4-Hydroxy-3-methoxyphenyl)propenal, 4-Hydroxy-3-methoxy-trans-cinnamaldehyde, 4-Hydroxy-3-methoxyzimtaldehyde, e-Coniferyl aldehyde, Ferulic aldehyde, Ferulyl aldehyde, p-Coniferaldehyde, trans-Coniferaldehyde, trans-Ferulaldehyde, coniferaldehyde, coniferyl aldehyde |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C=O, cO, cOC |
| Compound Name | 4-Hydroxy-3-methoxycinnamaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| 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 | -2.0395978615384616 |
| Inchi | InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Acer Saccharinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ajania Fruticulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
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FOUND_INto/from Astragalus Curvicarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Atalantia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
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FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 12. Outgoing r'ship
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FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145 - 18. Outgoing r'ship
FOUND_INto/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
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FOUND_INto/from Manihot Esculenta (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22157579 - 31. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
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FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
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