CARYOPHYLLENE ALCOHOL
General Information
| CAS number: | 56747-96-7 |
| JECFA number: | 2027 |
| FEMA number: | 4410 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/43 |
| Tox Monograph: | FAS 64-JECFA 73/91 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11746218 |
| IUPAC Name | |
| InChI | InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m1/s1 |
| InChI Key | FUQAYSQLAOJBBC-PAPYEOQZSA-N |
| Canonical SMILES | CC1(CC2C1CCC3(CCCC2(C3)O)C)C |
| Molecular Formula | C15H26O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 222.372 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 309.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A A A B g A A A A A A A w A A A A B g A A A G A A A A A A G g A A C A A A D 0 S A g A A C A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A I A A A A A Q A A E A A A A A A G A w P A P g A A A A A A A A A A A A A Y A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 222.198 |
| Exact Mass | 222.198 |
| XLogP3 | None |
| XLogP3-AA | 4.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9627 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2+ | 0.7397 |
| P-glycoprotein Substrate | Substrate | 0.6281 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8572 |
| Non-inhibitor | 0.9222 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8527 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5819 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7951 |
| CYP450 2D6 Substrate | Non-substrate | 0.8274 |
| CYP450 3A4 Substrate | Substrate | 0.6909 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5878 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6394 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9509 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7812 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9113 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9716 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9613 |
| Non-inhibitor | 0.7232 | |
| AMES Toxicity | Non AMES toxic | 0.8039 |
| Carcinogens | Non-carcinogens | 0.8699 |
| Fish Toxicity | High FHMT | 0.8881 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8092 |
| Honey Bee Toxicity | High HBT | 0.8094 |
| Biodegradation | Not ready biodegradable | 0.8968 |
| Acute Oral Toxicity | III | 0.8710 |
| Carcinogenicity (Three-class) | Non-required | 0.6622 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8669 | LogS |
| Caco-2 Permeability | 1.5765 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8715 | LD50, mol/kg |
| Fish Toxicity | 1.5985 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5753 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tertiary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Tertiary alcohol - Cyclic alcohol - Hydrocarbon derivative - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
From ClassyFire