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3,4-Dimethoxycinnamic acid, (E)-

PubChem CID: 717531

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Compound Synonyms 3,4-DIMETHOXYCINNAMIC ACID, 2316-26-9, 14737-89-4, Dimethylcaffeic acid, (E)-3-(3,4-dimethoxyphenyl)acrylic acid, (E)-3,4-dimethoxycinnamic acid, 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (2E)-, (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid, 3-(3,4-dimethoxyphenyl)acrylic acid, trans-3,4-Dimethoxycinnamic acid, 3,4-Dimethoxycinnamic acid, predominantly trans, (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid, Dimethyl caffeic acid, 3-(3,4-Dimethoxyphenyl)-2-propenoic Acid, Caffeic acid dimethyl ether, (2E)-3-(3,4-dimethoxyphenyl)acrylic acid, (E)-3',4'-Dimethoxycinnamic acid, 3,4-Dimethoxycinnamic acid, (E)-, 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, MFCD00004387, o-Methylferulic acid, CHEBI:86549, 3,4-dimethoxy-trans-cinnamic acid, NSC-4323, EINECS 238-801-4, NSC-43569, BVZ841PVJL, (e)-3-(3,4-dimethoxyphenyl)-2-propenoic acid, 3,4-Dimethoxyphenyl-2-propenoic acid, 3, 4-Dimethoxycinnamic acid, 3',4'-dimethoxycinnamic acid, 3-(3,4-Dimethoxyphenyl)propenoic acid, CHEMBL320295, (E)-O-Methylferulic acid, NSC4323, 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (E)-, CINNAMIC ACID, 3,4-DIMETHOXY-, (E)-, Cinnamic acid,4-dimethoxy-, (2E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid, 3,4-Dimethoxycinnamicacid, (2E)-(3,4-DIMETHOXYPHENYL)-2-PROPENOIC ACID, TRANS-3-(3,4-DIMETHOXYPHENYL)-2-PROPENOIC ACID, 2-Propenoic acid,4-dimethoxyphenyl)-, SMR000112198, 3-(3,4-dimethoxyphenyl)prop-2-enoic acid, 1185241-38-6, UNII-BVZ841PVJL, DTXSID10871869, Spectrum5_000142, bmse010210, O,O'-Dimethylcaffeic Acid, 3,4-dimethoxy-cinnamic acid, SCHEMBL81317, BSPBio_001672, SPECTRUM210567, MLS000570053, MLS002695959, BIDD:ER0423, SPECTRUM1505130, E)-3,4-Dimethoxycinnamic acid, DTXCID70819484, 3,4-Dimethoxycinnamic acid, 8CI, DTXSID501016475, HMS2268F17, ALBB-004705, HY-N1778, NSC43569, AC7547, BBL009859, BDBM50341141, CCG-38678, s9341, STK298625, AKOS000119628, AC-8314, CS-W020726, FD38203, SDCCGMLS-0066525.P001, NCGC00095522-01, NCGC00095522-02, NCGC00095522-03, NCGC00095522-06, LS-13947, propenoic acid, 3-(3,4-dimethoxyphenyl)-, D1728, NS00015131, (E)-3-(3,4-Dimethoxy-phenyl)-acrylic acid, EN300-16808, EN300-367322, 3-(3,4-Dimethoxyphenyl)-(E)-2-Propenoic acid, (E)-3-(3 pound not4-Dimethoxyphenyl)acrylic acid, 3,4-Dimethoxycinnamic acid (O-Methylferulic acid), 3-(3,4-Dimethoxyphenyl)-2-propenoic acid, 9CI, 7R-0613, AE-641/01606018, SR-01000712420, 2-Propenoic acid,3-(3,4-dimethoxyphenyl)-,(2E)-, SR-01000712420-2, 3,4-Dimethoxycinnamic acid, predominantly trans, 99%, BRD-K96256403-001-05-0, Q15410159, 49C7DB89-C3D8-411B-B043-A8335FDDD98E, F3095-1806, Z2573653932, 219-025-5, 238-801-4, Caffeic acid dimethylether, (2E)-3-(3,4-Dimethoxyphenyl)acrylic acid, (2E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid, InChI=1/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles COccc/C=C/C=O)O))))ccc6OC
Heavy Atom Count 15.0
Classyfire Class Cinnamic acids and derivatives
Description Found in kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage (2002)
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Hydroxycinnamic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 237.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P35354, n.a., Q99714, B2RXH2, Q16637, P00352, P16050, P02791, P28482, P15428, O42713, P11473, Q4R6F8, O75496, Q9Y6L6, Q9NPD5, P59534
Iupac Name (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
Prediction Hob 1.0
Class Cinnamic acids and derivatives
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT149, NPT48, NPT93, NPT94, NPT792, NPT282, NPT151
Xlogp 1.8
Superclass Phenylpropanoids and polyketides
Subclass Hydroxycinnamic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C11H12O4
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key HJBWJAPEBGSQPR-GQCTYLIASA-N
Silicos It Class Soluble
Fcsp3 0.1818181818181818
Logs -2.985
Rotatable Bond Count 4.0
State Solid
Logd 1.391
Synonyms (2E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid, (2E)-3-(3,4-dimethoxyphenyl)acrylic acid, (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid, (E)-3,4-Dimethoxycinnamic acid, (E)-3',4'-Dimethoxycinnamic acid, 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, (E)-, 3-(3,4-Dimethoxyphenyl)-(e)-2-propenoic acid, 3-(3,4-Dimethoxyphenyl)-2-propenoic acid, 9CI, 3-(3,4-dimethoxyphenyl)propenoic acid, 3, 4-Dimethoxycinnamic acid, 3,4-Dimethoxy-cinnamic acid, 3,4-Dimethoxy-trans-cinnamic acid, 3,4-Dimethoxycinnamic acid, 3,4-Dimethoxycinnamic acid, 8CI, 3,4-Dimethoxycinnamic acid, predominantly trans, 3,4-Dimethoxyphenyl-2-propenoic acid, Caffeic acid dimethyl ether, Cinnamic acid, 3,4-dimethoxy-, Dimethyl caffeic acid, Dimethylcaffeic acid, E)-3,4-Dimethoxycinnamic acid, O'-dimethylcaffeate, 3-(3,4-Dimethoxyphenyl)-2-propenoate, 3-(3,4-Dimethoxyphenyl)propenoic acid, 3-(3,4-Dimethoxyphenyl)propenoic acid, (e)-isomer, oo'-Dimethylcaffeic acid, oo'-Dimethylcaffeate, (2E)-3-(3,4-Dimethoxyphenyl)acrylic acid, (2E)-3-(3,4-Dimethoxyphenyl)prop-2-enoic acid, (e)-3',4'-Dimethoxycinnamic acid, (e)-3,4-Dimethoxycinnamic acid, 3,4-Dimethoxycinnamic acid, 8ci, 3-(3,4-Dimethoxyphenyl)-2-propenoic acid, 9ci, e)-3,4-Dimethoxycinnamic acid, 3,4-Dimethoxycinnamate, 3,4-di-o-methylcaffeic acid, 3,4-dimethoxycinnamic acid, 3,4-dimethoxycinnamic-acid
Esol Class Soluble
Functional Groups c/C=C/C(=O)O, cOC
Compound Name 3,4-Dimethoxycinnamic acid, (E)-
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 208.074
Formal Charge 0.0
Monoisotopic Mass 208.074
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 208.21
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 -2.6371206
Inchi InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
Smiles COC1=C(C=C(C=C1)/C=C/C(=O)O)OC
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Coumaric acids and derivatives
Np Classifier Superclass Phenylpropanoids (C6-C3)

  • 1. Outgoing r'ship FOUND_IN to/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Anemone Tomentosa (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Lagenaria Siceraria (Plant) Rel Props:Reference:ISBN:9770972795006
  • 12. Outgoing r'ship FOUND_IN to/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 21. Outgoing r'ship FOUND_IN to/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Saccharum Officinarum (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042138
  • 25. Outgoing r'ship FOUND_IN to/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Trianthema Portulacastrum (Plant) Rel Props:Reference:ISBN:9788185042114
  • 28. Outgoing r'ship FOUND_IN to/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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