p-Anisic acid
PubChem CID: 7478
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| Compound Synonyms | 4-METHOXYBENZOIC ACID, p-Anisic acid, 100-09-4, ANISIC ACID, p-Methoxybenzoic acid, Benzoic acid, 4-methoxy-, Draconic acid, 4-Anisic acid, ANISIC ACID, PARA, para-anisic acid, 1335-08-6, Anisic acid, p-isomer, P-Methoxy Benzoic Acid, Kyselina 4-methoxybenzoova, MFCD00002542, 4-methoxy-benzoic acid, 4-Methoxy benzoic acid, UNII-4SB6Y7DMM3, EINECS 202-818-5, 4SB6Y7DMM3, NSC 32742, BRN 0508910, CHEBI:40813, AI3-00893, Methoxybenzoic acid, NSC-32742, DTXSID4059205, FEMA NO. 3945, 4-10-00-00346 (Beilstein Handbook Reference), 4-Methoxybenzoic acid, Draconic acid, p-anisate, p-methoxybenzoate, ANN, 4-methoxybenzoicacid, Benzoic acid, methoxy-, Kyselina 4-methoxybenzoova [Czech], anisoic acid, EINECS 215-618-8, 4-methoxylbenzoic acid, 1sv3, paramethoxy benzoic acid, P-ANISIC ACID,, 4-(methoxy)benzoic acid, p-Anisic acid (Standard), 4-(methyloxy)benzoic acid, bmse000356, bmse010012, NCIOpen2_004706, P-ANISIC ACID [MI], SCHEMBL43335, CHEMBL21932, DTXCID0032445, SCHEMBL12015259, HY-N1394R, p-Anisic acid, >=99%, FG, NSC7926, BDBM243072, HMS1760M22, HMS3604D05, HMS3746I21, p-Anisic acid, analytical standard, BCP29617, CS-B1766, HY-N1394, NSC-7926, NSC32742, STR02874, p-Anisic acid, natural, 99%, FG, AB2885, STK498216, 4-METHOXYBENZOIC ACID [FHFI], AKOS000118883, DB02795, FM00503, PS-3382, NCGC00382881-02, AC-11353, BP-10768, SY001719, DB-023671, A0482, NS00013936, 4-Methoxybenzoic acid, ReagentPlus(R), 99%, Anisic acid-Melting point 183.5 degrees C, EN300-17433, C02519, p-Anisic acid, Vetec(TM) reagent grade, 98%, Anisic acid - Melting point 183.5 masculineC, AE-848/32075009, Q4566032, Melting point standard 182-184C, analytical standard, Z56931884, F1335-0001, 4-Methoxybenzoic acid, certified reference material, TraceCERT(R), InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10, 202-818-5, 4-Methoxy-benzoic Acid, 4-Anisic acid, Anisic acid pound>>p-Anisic acid pound>>p-Methoxybenzoic acid |
|---|---|
| Ghose Rule | False |
| 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 | Simple phenolic acids |
| Deep Smiles | COcccccc6))C=O)O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring agent. Food additive listed in the EAFUS Food Additive Database (Jan. 2001) 4-Methoxybenzoic acid, or anisic acid, is an organic compound which is a carboxylic acid found naturally in anise. It is a white crystalline solid which is insoluble in water and soluble in alcohols, ether, and ethyl acetate., Anisic acid is a phenolic acid, an organic molecule commonly found in anis-seed, a common food spice. Anisic acid is occasionally found in human biofluids. Anisic acid has been characterized as a classical non-competitive inhibitor of the oxidation of L-3,4-dihydroxyphenylalanine (L-DOPA), and the hydroxylation of L-tyrosine catalyzed by tyrosinase (EC 1.14.18.1). Additionally, anisic acid is a metabolite of aniracetam, a cognition enhancer. (PMID: 14577637, 6480763, 6511847, 11597608) |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, Q6IB77, P51580, P00915, P00918, n.a., O42713, P59534 |
| Iupac Name | 4-methoxybenzoic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT2230, NPT947, NPT233 |
| Xlogp | 2.0 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEYHEAKUIGZSGI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -2.324 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.309 |
| Synonyms | 4-Anisate, 4-Anisic acid, 4-Methoxybenzoate, Anisate, Anisic acid, Badianic acid, Draconate, Draconic acid, Dragonic acid, FEMA 3945, P-Anisate, P-Anisic acid, p-Anisic acid, 8CI, P-Methoxybenzoate, P-Methoxybenzoic acid, Umbellinic acid, p-Methoxybenzoic acid, 4-Methoxybenzoic acid, p-Methoxybenzoate, p-Anisate, 4-Anisic acid, copper (+2) salt, 4-Anisic acid, 14C-carboxy, 4-Anisic acid, potassium salt, 4-Anisic acid, sodium salt, Para-anisic acid, p-Anisic acid, 4-methoxy-benzoic acid, 4-methoxybenzoic acid, 4-methoxybenzoic-acid, anisic acid, p-anisic acid, p-methoxybenzoic acid |
| Substituent Name | P-methoxybenzoic acid or derivatives, Benzoic acid, Methoxybenzene, Phenol ether, Benzyl alcohol, Benzoyl, Anisole, Alkyl aryl ether, Monocarboxylic acid or derivatives, Ether, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cOC |
| Compound Name | p-Anisic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2897601636363634 |
| Inchi | InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) |
| Smiles | COC1=CC=C(C=C1)C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | P-methoxybenzoic acids and derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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FOUND_INto/from Abies Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acrocomia Sclerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Alkanna Hirsutissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Amomum Longiligulare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Amomum Villosum (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Amomum Xanthioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
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FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
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FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19446539 - 28. Outgoing r'ship
FOUND_INto/from Dalbergia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Daphne Mucronata (Plant) Rel Props:Reference:ISBN:9788185042145 - 30. Outgoing r'ship
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FOUND_INto/from Eremophila Serrulata (Plant) Rel Props:Source_db:npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Feronia Limonia (Plant) Rel Props:Reference:ISBN:9788185042138 - 37. Outgoing r'ship
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FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21804237 - 53. Outgoing r'ship
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FOUND_INto/from Pinus Picea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
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