[(2R,4R)-1,2-dihydroxyheptadec-16-yn-4-yl] acetate

Details

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Internal ID 8651015d-e24e-4061-a300-80f1d3a34e1f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name [(2R,4R)-1,2-dihydroxyheptadec-16-yn-4-yl] acetate
SMILES (Canonical) CC(=O)OC(CCCCCCCCCCCC#C)CC(CO)O
SMILES (Isomeric) CC(=O)O[C@H](CCCCCCCCCCCC#C)C[C@H](CO)O
InChI InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h1,18-20,22H,4-16H2,2H3/t18-,19-/m1/s1
InChI Key FHGZOCAZNHYWAL-RTBURBONSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H34O4
Molecular Weight 326.50 g/mol
Exact Mass 326.24570956 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 4.90
Atomic LogP (AlogP) 3.59
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,4R)-1,2-dihydroxyheptadec-16-yn-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6910 69.10%
Caco-2 - 0.5858 58.58%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8739 87.39%
OATP2B1 inhibitior - 0.8526 85.26%
OATP1B1 inhibitior + 0.9465 94.65%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.4722 47.22%
P-glycoprotein inhibitior - 0.8432 84.32%
P-glycoprotein substrate - 0.8262 82.62%
CYP3A4 substrate + 0.5585 55.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8564 85.64%
CYP3A4 inhibition - 0.7841 78.41%
CYP2C9 inhibition - 0.8397 83.97%
CYP2C19 inhibition - 0.8845 88.45%
CYP2D6 inhibition - 0.9281 92.81%
CYP1A2 inhibition - 0.7356 73.56%
CYP2C8 inhibition - 0.9107 91.07%
CYP inhibitory promiscuity - 0.9404 94.04%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.7362 73.62%
Eye corrosion - 0.9649 96.49%
Eye irritation - 0.8904 89.04%
Skin irritation - 0.8844 88.44%
Skin corrosion - 0.9576 95.76%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3757 37.57%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5179 51.79%
skin sensitisation - 0.8782 87.82%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.9386 93.86%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.7306 73.06%
Acute Oral Toxicity (c) IV 0.6817 68.17%
Estrogen receptor binding - 0.6039 60.39%
Androgen receptor binding - 0.8836 88.36%
Thyroid receptor binding + 0.7563 75.63%
Glucocorticoid receptor binding + 0.6870 68.70%
Aromatase binding - 0.7784 77.84%
PPAR gamma - 0.5187 51.87%
Honey bee toxicity - 0.7337 73.37%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity - 0.5576 55.76%
Fish aquatic toxicity - 0.5748 57.48%

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
CHEMBL2581 P07339 Cathepsin D 95.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.05% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.51% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.08% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.73% 98.75%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.50% 92.86%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.03% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.92% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.63% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.40% 89.34%
CHEMBL230 P35354 Cyclooxygenase-2 80.86% 89.63%
CHEMBL3401 O75469 Pregnane X receptor 80.85% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.32% 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.
Persea americana

Cross-Links

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PubChem 26500368
LOTUS LTS0098451
wikiData Q104995255