Octane
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Basic Info
| Common Name | Octane(F04832) |
| 2D Structure | |
| Description | Octane is an alkane with the chemical formula C8H18. It has 18 isomers. One of the isomers, 2,2,4-trimethylpentane or isooctane, is of major importance, as it has been selected as the 100 point on the octane rating scale, with n-heptane as the zero point. Octane ratings are ratings used to represent the anti-knock performance of petroleum-based fuels (octane is less likely to prematurely combust under pressure than heptane), given as the percentage of 2,2,4-trimethylpentane in an 2,2,4-trimethylpentane / n-heptane mixture that would have the same performance. It is an important constituent of gasoline. |
| FRCD ID | F04832 |
| CAS Number | 111-65-9 |
| PubChem CID | 356 |
| Formula | C8H18 |
| IUPAC Name | octane |
| InChI Key | TVMXDCGIABBOFY-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 |
| Canonical SMILES | CCCCCCCC |
| Isomeric SMILES | CCCCCCCC |
| Wikipedia | Octane |
| Synonyms |
Oktanen
Oktan [Polish]
octane
n-octane
111-65-9
Oktan
Ottani
Oktanen [Dutch]
Heptane, methyl-
Ottani [Italian]
|
| Classifies |
Predicted: Plant Toxin
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Hydrocarbons |
| Class | Saturated hydrocarbons |
| Subclass | Alkanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic alkane - Alkane - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.232 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 5 |
| Complexity | 25 |
| Monoisotopic Mass | 114.141 |
| Exact Mass | 114.141 |
| XLogP | 3.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9821 |
| Human Intestinal Absorption | HIA+ | 0.9921 |
| Caco-2 Permeability | Caco2+ | 0.8284 |
| P-glycoprotein Substrate | Non-substrate | 0.6915 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8985 |
| Non-inhibitor | 0.7267 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8780 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5981 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8480 |
| CYP450 2D6 Substrate | Non-substrate | 0.7762 |
| CYP450 3A4 Substrate | Non-substrate | 0.7237 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6175 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9349 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9373 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9540 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9877 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8149 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8620 |
| Non-inhibitor | 0.8109 | |
| AMES Toxicity | Non AMES toxic | 0.9965 |
| Carcinogens | Carcinogens | 0.6420 |
| Fish Toxicity | High FHMT | 0.9374 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9947 |
| Honey Bee Toxicity | High HBT | 0.7485 |
| Biodegradation | Ready biodegradable | 0.7561 |
| Acute Oral Toxicity | III | 0.6143 |
| Carcinogenicity (Three-class) | Non-required | 0.6328 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.1776 | LogS |
| Caco-2 Permeability | 1.3807 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3444 | LD50, mol/kg |
| Fish Toxicity | -0.7109 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3450 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Novel Strategies for the Production of Fuels, Lubricants, and Chemicals fromBiomass. | Acc Chem Res | 2017 Oct 17 | 28930430 |
| Rapid detection of bacterial endotoxins in ophthalmic viscosurgical device materials by direct analysis in real time mass spectrometry. | Anal Chim Acta | 2016 Nov 2 | 27769383 |
| Rapid prediction of ochratoxin A-producing strains of Penicillium on dry-cured meat by MOS-based electronic nose. | Int J Food Microbiol | 2016 Feb 2 | 26619315 |
| Insect γ-aminobutyric acid receptors and isoxazoline insecticides: toxicological profiles relative to the binding sites of [³H]fluralaner, [³H]-4'-ethynyl-4-n-propylbicycloorthobenzoate, and [³H]avermectin. | J Agric Food Chem | 2014 Feb 5 | 24404981 |
| LPS-challenged TNFα production, prostaglandin secretion, and TNFα/TNFRs expression in the endometrium of domestic cats in estrus or diestrus, and in cats with pyometra or receiving medroxyprogesterone acetate. | Mediators Inflamm | 2014 | 25028529 |
| Methyl mercury in nail clippings in relation to fish consumption analysis with gas chromatography coupled to inductively coupled plasma mass spectrometry: a first orientation. | Talanta | 2012 Aug 15 | 22841050 |
| Biotechnological production of 2,3-butanediol--current state and prospects. | Biotechnol Adv | 2009 Nov-Dec | 19442714 |
| Separation and determination of nitrofuran antibiotics in turbot fish bymicroemulsion electrokinetic chromatography. | Anal Sci | 2009 Jul | 19609023 |
| Determination of trichothecenes in duplicate diets of young children by capillary gas chromatography with mass spectrometric detection. | Food Addit Contam | 2005 Jan | 15895611 |
| Determination of food colorants by microemulsion electrokinetic chromatography. | Electrophoresis | 2005 Feb | 15669007 |
| Atranones A-G, from the toxigenic mold Stachybotrys chartarum. | Phytochemistry | 2000 Nov | 11130678 |
| The health implications of increased manganese in the environment resulting from the combustion of fuel additives: a review of the literature. | J Toxicol Environ Health | 1984 | 6389893 |
Targets
- General Function:
- Lipid binding
- Specific Function:
- Accelerates the intermembrane transfer of various glycolipids. Catalyzes the transfer of various glycosphingolipids between membranes but does not catalyze the transfer of phospholipids. May be involved in the intracellular translocation of glucosylceramides.
- Gene Name:
- GLTP
- Uniprot ID:
- Q9NZD2
- Molecular Weight:
- 23849.6 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [17139284 ]
- General Function:
- Ubiquitin protein ligase binding
- Specific Function:
- Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which binds and ubiquitinates these subunits, leading to their subsequent proteolysis. Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA and VASP. RORA is activated by phosphorylation. Required for glucose-mediated adipogenic differentiation increase and osteogenic differentiation inhibition from osteoblasts. Involved in the regulation of platelets in response to thrombin and collagen; maintains circulating platelets in a resting state by phosphorylating proteins in numerous platelet inhibitory pathways when in complex with NF-kappa-B (NFKB1 and NFKB2) and I-kappa-B-alpha (NFKBIA), but thrombin and collagen disrupt these complexes and free active PRKACA stimulates platelets and leads to platelet aggregation by phosphorylating VASP. Prevents the antiproliferative and anti-invasive effects of alpha-difluoromethylornithine in breast cancer cells when activated. RYR2 channel activity is potentiated by phosphorylation in presence of luminal Ca(2+), leading to reduced amplitude and increased frequency of store overload-induced Ca(2+) release (SOICR) characterized by an increased rate of Ca(2+) release and propagation velocity of spontaneous Ca(2+) waves, despite reduced wave amplitude and resting cytosolic Ca(2+). PSMC5/RPT6 activation by phosphorylation stimulates proteasome. Negatively regulates tight junctions (TJs) in ovarian cancer cells via CLDN3 phosphorylation. NFKB1 phosphorylation promotes NF-kappa-B p50-p50 DNA binding. Involved in embryonic development by down-regulating the Hedgehog (Hh) signaling pathway that determines embryo pattern formation and morphogenesis. Prevents meiosis resumption in prophase-arrested oocytes via CDC25B inactivation by phosphorylation. May also regulate rapid eye movement (REM) sleep in the pedunculopontine tegmental (PPT). Phosphorylates APOBEC3G and AICDA. Isoform 2 phosphorylates and activates ABL1 in sperm flagellum to promote spermatozoa capacitation.
- Gene Name:
- PRKACA
- Uniprot ID:
- P17612
- Molecular Weight:
- 40589.38 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [17139284 ]