Prenyl Salicylate
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Basic Info
| Common Name | Prenyl Salicylate(F06691) |
| 2D Structure | |
| FRCD ID | F06691 |
| CAS Number | 68555-58-8 |
| PubChem CID | 50216 |
| Formula | C12H14O3 |
| IUPAC Name | 3-methylbut-2-enyl 2-hydroxybenzoate |
| InChI Key | MCAYDAOGSVHGEE-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H14O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-7,13H,8H2,1-2H3 |
| Canonical SMILES | CC(=CCOC(=O)C1=CC=CC=C1O)C |
| Isomeric SMILES | CC(=CCOC(=O)C1=CC=CC=C1O)C |
| Synonyms |
3-methylbut-2-enyl 2-hydroxybenzoate
Prenyl salicylate
3-Methyl-2-butenyl salicylate
68555-58-8
Benzoic acid, 2-hydroxy-, 3-methyl-2-butenyl ester
EINECS 271-434-8
2-BUTEN-1-OL, 3-METHYL-, SALICYLATE
Benzoic acid, 2-hydroxy-, 3-methyl-2-buten-1-yl ester
salicylic acid prenyl ester
AC1L18NZ
|
| Classifies |
Food Additive
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Benzoic acid esters |
| Direct Parent | o-Hydroxybenzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.241 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 241 |
| Monoisotopic Mass | 206.094 |
| Exact Mass | 206.094 |
| XLogP | 3.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6066 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.7987 |
| P-glycoprotein Substrate | Substrate | 0.5157 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6827 |
| Non-inhibitor | 0.9136 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8135 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9401 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8025 |
| CYP450 2D6 Substrate | Non-substrate | 0.8821 |
| CYP450 3A4 Substrate | Non-substrate | 0.5345 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8519 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6725 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7891 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7111 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9045 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5760 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9446 |
| Non-inhibitor | 0.9549 | |
| AMES Toxicity | Non AMES toxic | 0.5448 |
| Carcinogens | Non-carcinogens | 0.8215 |
| Fish Toxicity | High FHMT | 0.9805 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9795 |
| Honey Bee Toxicity | High HBT | 0.8742 |
| Biodegradation | Ready biodegradable | 0.8286 |
| Acute Oral Toxicity | III | 0.7791 |
| Carcinogenicity (Three-class) | Non-required | 0.7453 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1611 | LogS |
| Caco-2 Permeability | 1.2108 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8404 | LD50, mol/kg |
| Fish Toxicity | -0.5060 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8135 | pIGC50, ug/L |