Valencic Acid
PubChem CID: 267137
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| Compound Synonyms | valencic acid, 4-(3-methylbut-2-enoxy)benzoic acid, 28090-15-5, DTXSID20295911, 4-prenyloxybenzoic acid, Valencate, NSC106253, Benzoic acid,4-[(3-methyl-2-buten-1-yl)oxy]-, CHEMBL376892, SCHEMBL3316632, DTXCID50247049, KLZJDQVTNOMAKU-UHFFFAOYSA-N, AKOS000202888, NSC-106253, 4-(3-Methyl-but-2-enyloxy)-benzoic acid, 4-((3-methylbut-2-en-1-yl)oxy)benzoic acid |
|---|---|
| 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 | Simple phenolic acids |
| Deep Smiles | CC=CCOcccccc6))C=O)O)))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Valencic acid, also known as valencate, is a member of the class of compounds known as benzoic acids. Benzoic acids are organic Compounds containing a benzene ring which bears at least one carboxyl group. Valencic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Valencic acid can be found in sweet orange, which makes valencic acid a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| 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., Q96RI1 |
| Iupac Name | 4-(3-methylbut-2-enoxy)benzoic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLZJDQVTNOMAKU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.45 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.988 |
| Synonyms | 4-(3-Methylbut-2-enoxy)benzoate, Valencate, valencic acid |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, cC(=O)O, cOC |
| Compound Name | Valencic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 206.24 |
| 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 | -3.3304942 |
| Inchi | InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14) |
| Smiles | CC(=CCOC1=CC=C(C=C1)C(=O)O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acids |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Reference:ISBN:9788172360818 - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Uncaria Perrottetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all