LACTIC ACID
Relevant Data
Food Additives Approved by WHO:
General Information
Mainterm | LACTIC ACID |
FEMA Number | 2611 |
CAS Reg.No.(or other ID) | 10326-41-7 |
Regnum |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 61503 |
IUPAC Name | (2R)-2-hydroxypropanoic acid |
InChI | InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 |
InChI Key | JVTAAEKCZFNVCJ-UWTATZPHSA-N |
Canonical SMILES | CC(C(=O)O)O |
Molecular Formula | C3H6O3 |
Wikipedia | D-lactic acid |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 90.078 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 1 |
Complexity | 59.1 |
CACTVS Substructure Key Fingerprint | A A A D c Y B A M 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 C B S g g A I C C A A A A g A I A A C Q C A I A A A A A A A A A A A F A A A A B E A A A A A A A Q A A A A A A B 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 = = |
Topological Polar Surface Area | 57.5 |
Monoisotopic Mass | 90.032 |
Exact Mass | 90.032 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 6 |
Defined Atom Stereocenter Count | 1 |
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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.7000 |
Human Intestinal Absorption | HIA+ | 0.9487 |
Caco-2 Permeability | Caco2- | 0.8957 |
P-glycoprotein Substrate | Non-substrate | 0.7355 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9794 |
Non-inhibitor | 0.9847 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9580 |
Distribution | ||
Subcellular localization | Mitochondria | 0.8221 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8170 |
CYP450 2D6 Substrate | Non-substrate | 0.9323 |
CYP450 3A4 Substrate | Non-substrate | 0.7699 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.9677 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8844 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9757 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.9797 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9814 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9840 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9911 |
Non-inhibitor | 0.9649 | |
AMES Toxicity | Non AMES toxic | 0.9407 |
Carcinogens | Non-carcinogens | 0.5587 |
Fish Toxicity | Low FHMT | 0.6022 |
Tetrahymena Pyriformis Toxicity | Low TPT | 0.9561 |
Honey Bee Toxicity | High HBT | 0.6816 |
Biodegradation | Ready biodegradable | 0.8464 |
Acute Oral Toxicity | III | 0.8644 |
Carcinogenicity (Three-class) | Non-required | 0.7436 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | 0.5078 | LogS |
Caco-2 Permeability | 0.1668 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.3737 | LD50, mol/kg |
Fish Toxicity | 3.4535 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -1.6100 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
Route of Exposure | |
---|---|
Mechanism of Toxicity | |
Metabolism | |
Toxicity Values | |
Lethal Dose | |
Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
Minimum Risk Level | |
Health Effects | |
Treatment | |
Reference |
|
From T3DB
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Organic acids and derivatives |
Class | Hydroxy acids and derivatives |
Subclass | Alpha hydroxy acids and derivatives |
Intermediate Tree Nodes | Not available |
Direct Parent | Alpha hydroxy acids and derivatives |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Alpha-hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
Description | This compound belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon. |
From ClassyFire
Targets
- General Function:
- Oxidative rna demethylase activity
- Specific Function:
- Dioxygenase that repairs alkylated DNA and RNA by oxidative demethylation. Has highest activity towards single-stranded RNA containing 3-methyluracil, followed by single-stranded DNA containing 3-methylthymine. Has low demethylase activity towards single-stranded DNA containing 1-methyladenine or 3-methylcytosine (PubMed:18775698, PubMed:20376003). Specifically demethylates N(6)-methyladenosine (m6A) RNA, the most prevalent internal modification of messenger RNA (mRNA) in higher eukaryotes (PubMed:22002720, PubMed:26458103). Has no activity towards 1-methylguanine. Has no detectable activity towards double-stranded DNA. Requires molecular oxygen, alpha-ketoglutarate and iron. Contributes to the regulation of the global metabolic rate, energy expenditure and energy homeostasis. Contributes to the regulation of body size and body fat accumulation (PubMed:18775698, PubMed:20376003).
- Gene Name:
- FTO
- Uniprot ID:
- Q9C0B1
- Molecular Weight:
- 58281.53 Da
References
- Aik W, Demetriades M, Hamdan MK, Bagg EA, Yeoh KK, Lejeune C, Zhang Z, McDonough MA, Schofield CJ: Structural basis for inhibition of the fat mass and obesity associated protein (FTO). J Med Chem. 2013 May 9;56(9):3680-8. doi: 10.1021/jm400193d. Epub 2013 Apr 23. [23547775 ]
- General Function:
- Sodium-independent organic anion transmembrane transporter activity
- Specific Function:
- May mediate the release of newly synthesized prostaglandins from cells, the transepithelial transport of prostaglandins, and the clearance of prostaglandins from the circulation. Transports PGD2, as well as PGE1, PGE2 and PGF2A.
- Gene Name:
- SLCO2A1
- Uniprot ID:
- Q92959
- Molecular Weight:
- 70043.33 Da
References
- Chan BS, Endo S, Kanai N, Schuster VL: Identification of lactate as a driving force for prostanoid transport by prostaglandin transporter PGT. Am J Physiol Renal Physiol. 2002 Jun;282(6):F1097-102. [11997326 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription factors, such as AP-1/c-Jun, c-Fos, ATF-2, Sp1 and Sp3, to mediate ERE-independent signaling. Ligand binding induces a conformational change allowing subsequent or combinatorial association with multiprotein coactivator complexes through LXXLL motifs of their respective components. Mutual transrepression occurs between the estrogen receptor (ER) and NF-kappa-B in a cell-type specific manner. Decreases NF-kappa-B DNA-binding activity and inhibits NF-kappa-B-mediated transcription from the IL6 promoter and displace RELA/p65 and associated coregulators from the promoter. Recruited to the NF-kappa-B response element of the CCL2 and IL8 promoters and can displace CREBBP. Present with NF-kappa-B components RELA/p65 and NFKB1/p50 on ERE sequences. Can also act synergistically with NF-kappa-B to activate transcription involving respective recruitment adjacent response elements; the function involves CREBBP. Can activate the transcriptional activity of TFF1. Also mediates membrane-initiated estrogen signaling involving various kinase cascades. Isoform 3 is involved in activation of NOS3 and endothelial nitric oxide production. Isoforms lacking one or several functional domains are thought to modulate transcriptional activity by competitive ligand or DNA binding and/or heterodimerization with the full length receptor. Essential for MTA1-mediated transcriptional regulation of BRCA1 and BCAS3. Isoform 3 can bind to ERE and inhibit isoform 1.
- Gene Name:
- ESR1
- Uniprot ID:
- P03372
- Molecular Weight:
- 66215.45 Da
- General Function:
- (s)-2-haloacid dehalogenase activity
- Specific Function:
- Catalyzes the hydrolytic dehalogenation of small (S)-2-haloalkanoic acids to yield the corresponding (R)-2-hydroxyalkanoic acids. Acts on acids of short chain lengths, C(2) to C(4), with inversion of configuration at C-2.
- Uniprot ID:
- Q53464
- Molecular Weight:
- 26176.335 Da
From T3DB