(R)-2-Undecanol

Details

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Internal ID 8ad95990-86e2-4855-b41b-6be63ebd3672
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (2R)-undecan-2-ol
SMILES (Canonical) CCCCCCCCCC(C)O
SMILES (Isomeric) CCCCCCCCC[C@@H](C)O
InChI InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3/t11-/m1/s1
InChI Key XMUJIPOFTAHSOK-LLVKDONJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C11H24O
Molecular Weight 172.31 g/mol
Exact Mass 172.182715385 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.51
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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2-Undecanol, (R)-
2-Undecanol, (-)-
85617-06-7
2-Undecanol, (2R)-
UNII-8OES5WG2XI
8OES5WG2XI
FEMA No. 3246, (-)-
(R)-undecan-2-ol
(-)-2-undecanol
(L)-undecan-2-ol
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)-2-Undecanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 + 0.8363 83.63%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4494 44.94%
OATP2B1 inhibitior - 0.8449 84.49%
OATP1B1 inhibitior + 0.9594 95.94%
OATP1B3 inhibitior + 0.9044 90.44%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8784 87.84%
P-glycoprotein inhibitior - 0.9665 96.65%
P-glycoprotein substrate - 0.9129 91.29%
CYP3A4 substrate - 0.6934 69.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6625 66.25%
CYP3A4 inhibition - 0.9496 94.96%
CYP2C9 inhibition - 0.8890 88.90%
CYP2C19 inhibition - 0.9274 92.74%
CYP2D6 inhibition - 0.9254 92.54%
CYP1A2 inhibition + 0.6301 63.01%
CYP2C8 inhibition - 0.9887 98.87%
CYP inhibitory promiscuity - 0.8578 85.78%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.7457 74.57%
Eye corrosion + 0.8508 85.08%
Eye irritation + 0.9401 94.01%
Skin irritation + 0.5439 54.39%
Skin corrosion - 0.9046 90.46%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6505 65.05%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5508 55.08%
skin sensitisation + 0.9584 95.84%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.8409 84.09%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.8149 81.49%
Estrogen receptor binding - 0.9170 91.70%
Androgen receptor binding - 0.8336 83.36%
Thyroid receptor binding - 0.5820 58.20%
Glucocorticoid receptor binding - 0.8582 85.82%
Aromatase binding - 0.8806 88.06%
PPAR gamma - 0.7856 78.56%
Honey bee toxicity - 0.9910 99.10%
Biodegradation + 0.9250 92.50%
Crustacea aquatic toxicity + 0.5213 52.13%
Fish aquatic toxicity + 0.7676 76.76%

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 97.02% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.67% 92.86%
CHEMBL2581 P07339 Cathepsin D 95.52% 98.95%
CHEMBL2885 P07451 Carbonic anhydrase III 93.08% 87.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.07% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.09% 97.25%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.86% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.85% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.24% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.65% 99.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.06% 91.81%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.65% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 84.89% 93.31%
CHEMBL230 P35354 Cyclooxygenase-2 83.63% 89.63%
CHEMBL2996 Q05655 Protein kinase C delta 82.44% 97.79%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 80.70% 90.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.50% 96.47%
CHEMBL299 P17252 Protein kinase C alpha 80.06% 98.03%

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.
Humulus lupulus

Cross-Links

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PubChem 12512251
NPASS NPC46315