(2R)-2,3-Dihydroxypropyl acetate

Details

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Internal ID 2c719ba4-2ad4-4b14-ad5a-0a219151f91c
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols
IUPAC Name [(2R)-2,3-dihydroxypropyl] acetate
SMILES (Canonical) CC(=O)OCC(CO)O
SMILES (Isomeric) CC(=O)OC[C@@H](CO)O
InChI InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3/t5-/m1/s1
InChI Key KMZHZAAOEWVPSE-RXMQYKEDSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C5H10O4
Molecular Weight 134.13 g/mol
Exact Mass 134.05790880 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.10
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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(R)-3-acetoxypropane-1,2-diol
3-acetyl-sn-glycerol
(?)-1-mono-Acetine
(1R)-1-glycerol acetate
57416-04-3
DTXSID801336547
Q27461707
DIETHYL2-AMINO-5-METHYLFURAN-3,4-DICARBOXYLATE
JIM

2D Structure

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2D Structure of (2R)-2,3-Dihydroxypropyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8330 83.30%
Caco-2 - 0.8183 81.83%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8008 80.08%
OATP2B1 inhibitior - 0.8471 84.71%
OATP1B1 inhibitior + 0.9634 96.34%
OATP1B3 inhibitior + 0.9430 94.30%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9393 93.93%
P-glycoprotein inhibitior - 0.9819 98.19%
P-glycoprotein substrate - 0.9745 97.45%
CYP3A4 substrate - 0.6599 65.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8677 86.77%
CYP3A4 inhibition - 0.9611 96.11%
CYP2C9 inhibition - 0.9462 94.62%
CYP2C19 inhibition - 0.9423 94.23%
CYP2D6 inhibition - 0.9502 95.02%
CYP1A2 inhibition - 0.8528 85.28%
CYP2C8 inhibition - 0.9947 99.47%
CYP inhibitory promiscuity - 0.9782 97.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.7749 77.49%
Eye corrosion - 0.8595 85.95%
Eye irritation + 0.9278 92.78%
Skin irritation - 0.7588 75.88%
Skin corrosion - 0.8580 85.80%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7359 73.59%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.9227 92.27%
Respiratory toxicity - 0.8444 84.44%
Reproductive toxicity - 0.8111 81.11%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity + 0.5513 55.13%
Acute Oral Toxicity (c) IV 0.4926 49.26%
Estrogen receptor binding - 0.8544 85.44%
Androgen receptor binding - 0.9434 94.34%
Thyroid receptor binding - 0.8732 87.32%
Glucocorticoid receptor binding - 0.8004 80.04%
Aromatase binding - 0.8530 85.30%
PPAR gamma - 0.9457 94.57%
Honey bee toxicity - 0.8986 89.86%
Biodegradation + 0.9250 92.50%
Crustacea aquatic toxicity - 0.9400 94.00%
Fish aquatic toxicity - 0.8424 84.24%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.76% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.23% 85.14%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.83% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.91% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.19% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.90% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 80.81% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.08% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.01% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Chaenomeles sinensis
Vernonanthura amplexicaulis

Cross-Links

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PubChem 6999061
NPASS NPC266811
LOTUS LTS0053624
wikiData Q27461707