(R)-3-(Hexadecyloxy)propane-1,2-diol

Details

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Internal ID 908553b7-aec0-4d0b-8b06-7faf158c5574
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoalkylglycerols
IUPAC Name (2R)-3-hexadecoxypropane-1,2-diol
SMILES (Canonical) CCCCCCCCCCCCCCCCOCC(CO)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCOC[C@@H](CO)O
InChI InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m1/s1
InChI Key OOWQBDFWEXAXPB-LJQANCHMSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C19H40O3
Molecular Weight 316.50 g/mol
Exact Mass 316.29774513 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 6.50
Atomic LogP (AlogP) 4.84
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 18

Synonyms

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10550-58-0
(R)-3-(Hexadecyloxy)propane-1,2-diol
(2R)-3-hexadecoxypropane-1,2-diol
C19H40O3
EINECS 234-133-2
C19-H40-O3
(R)-3-(hexadecyloxy)-1,2-propanediol
(?)-Testriol
3-hexadecyl-sn-glycerol
1,2-Propanediol, 3-(hexadecyloxy)-, (2R)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (R)-3-(Hexadecyloxy)propane-1,2-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9385 93.85%
Caco-2 + 0.5267 52.67%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5769 57.69%
OATP2B1 inhibitior - 0.8513 85.13%
OATP1B1 inhibitior + 0.9413 94.13%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7541 75.41%
BSEP inhibitior - 0.6917 69.17%
P-glycoprotein inhibitior - 0.8892 88.92%
P-glycoprotein substrate - 0.9362 93.62%
CYP3A4 substrate - 0.5797 57.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7429 74.29%
CYP3A4 inhibition - 0.8677 86.77%
CYP2C9 inhibition - 0.8689 86.89%
CYP2C19 inhibition - 0.8134 81.34%
CYP2D6 inhibition - 0.8965 89.65%
CYP1A2 inhibition - 0.6276 62.76%
CYP2C8 inhibition - 0.9373 93.73%
CYP inhibitory promiscuity - 0.9585 95.85%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6851 68.51%
Eye corrosion - 0.8858 88.58%
Eye irritation + 0.7122 71.22%
Skin irritation - 0.8543 85.43%
Skin corrosion - 0.9742 97.42%
Ames mutagenesis - 0.9037 90.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4685 46.85%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.6228 62.28%
skin sensitisation - 0.7353 73.53%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.8556 85.56%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.5838 58.38%
Acute Oral Toxicity (c) IV 0.6774 67.74%
Estrogen receptor binding - 0.7178 71.78%
Androgen receptor binding - 0.7543 75.43%
Thyroid receptor binding + 0.6287 62.87%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.6847 68.47%
PPAR gamma - 0.6903 69.03%
Honey bee toxicity - 0.9822 98.22%
Biodegradation + 0.7250 72.50%
Crustacea aquatic toxicity - 0.5626 56.26%
Fish aquatic toxicity - 0.6132 61.32%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.38% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.04% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.44% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.18% 99.17%
CHEMBL2885 P07451 Carbonic anhydrase III 92.46% 87.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.10% 97.25%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.36% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.12% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.08% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.59% 92.88%
CHEMBL1907 P15144 Aminopeptidase N 85.51% 93.31%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.51% 90.24%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.13% 91.81%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.05% 93.56%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.02% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.01% 96.95%

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.
Ageratina sternbergiana
Astragalus sevangensis
Citrus × aurantium
Cleome dodecandra
Elsholtzia blanda
Prunus tomentosa

Cross-Links

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PubChem 11758911
NPASS NPC214199