Isophytol
General Information
| Chemical name | Isophytol |
| CAS number | 505-32-8 |
| COE number | 10233 |
| Flavouring type | substances |
| FL No. | 02.168 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10453 |
| IUPAC Name | 3,7,11,15-tetramethylhexadec-1-en-3-ol |
| InChI | InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3 |
| InChI Key | KEVYVLWNCKMXJX-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O |
| Molecular Formula | C20H40O |
| Wikipedia | isophytol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 296.539 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 13 |
| Complexity | 259.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 I 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 A A A A A A A A A A A A A A A G g A A C A A A D U S A g A A C A A A A A g C A A C B C A A A A A A A g A A A I A A A A A A g A B A I A A A A A Q A A E g A A A E A G A w P A O 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 A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 296.308 |
| Exact Mass | 296.308 |
| XLogP3 | None |
| XLogP3-AA | 7.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9859 |
| Human Intestinal Absorption | HIA+ | 0.9717 |
| Caco-2 Permeability | Caco2+ | 0.7632 |
| P-glycoprotein Substrate | Substrate | 0.5063 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7897 |
| Non-inhibitor | 0.5294 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8975 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4214 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8074 |
| CYP450 2D6 Substrate | Non-substrate | 0.8466 |
| CYP450 3A4 Substrate | Substrate | 0.5476 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5278 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7915 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9485 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7915 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9144 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8638 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9061 |
| Non-inhibitor | 0.8406 | |
| AMES Toxicity | Non AMES toxic | 0.9277 |
| Carcinogens | Non-carcinogens | 0.5432 |
| Fish Toxicity | High FHMT | 0.9803 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9376 |
| Honey Bee Toxicity | High HBT | 0.7895 |
| Biodegradation | Not ready biodegradable | 0.8884 |
| Acute Oral Toxicity | III | 0.9050 |
| Carcinogenicity (Three-class) | Non-required | 0.7248 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0542 | LogS |
| Caco-2 Permeability | 1.3765 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5710 | LD50, mol/kg |
| Fish Toxicity | 0.3972 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7076 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Diterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acyclic diterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic diterpenoid - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
From ClassyFire