2-Methylheptyl propanoate

Details

Top
Internal ID 1f292114-3077-4aa0-9143-b5b62396b64c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name 2-methylheptyl propanoate
SMILES (Canonical) CCCCCC(C)COC(=O)CC
SMILES (Isomeric) CCCCCC(C)COC(=O)CC
InChI InChI=1S/C11H22O2/c1-4-6-7-8-10(3)9-13-11(12)5-2/h10H,4-9H2,1-3H3
InChI Key USOFNPBSEVMXHD-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C11H22O2
Molecular Weight 186.29 g/mol
Exact Mass 186.161979940 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

Top
SCHEMBL6295939
USOFNPBSEVMXHD-UHFFFAOYSA-N
Propionic acid (2-methylheptyl) ester

2D Structure

Top
2D Structure of 2-Methylheptyl propanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.9584 95.84%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5769 57.69%
OATP2B1 inhibitior - 0.8376 83.76%
OATP1B1 inhibitior + 0.9327 93.27%
OATP1B3 inhibitior + 0.9211 92.11%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7243 72.43%
P-glycoprotein inhibitior - 0.9365 93.65%
P-glycoprotein substrate - 0.8330 83.30%
CYP3A4 substrate - 0.5661 56.61%
CYP2C9 substrate + 0.5942 59.42%
CYP2D6 substrate - 0.8718 87.18%
CYP3A4 inhibition - 0.9452 94.52%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9236 92.36%
CYP2D6 inhibition - 0.9261 92.61%
CYP1A2 inhibition - 0.5826 58.26%
CYP2C8 inhibition - 0.9566 95.66%
CYP inhibitory promiscuity - 0.8455 84.55%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6300 63.00%
Carcinogenicity (trinary) Non-required 0.6434 64.34%
Eye corrosion + 0.9710 97.10%
Eye irritation + 0.9062 90.62%
Skin irritation - 0.7057 70.57%
Skin corrosion - 0.9939 99.39%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6984 69.84%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5778 57.78%
skin sensitisation + 0.5819 58.19%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity - 0.6058 60.58%
Acute Oral Toxicity (c) III 0.9006 90.06%
Estrogen receptor binding - 0.9125 91.25%
Androgen receptor binding - 0.8767 87.67%
Thyroid receptor binding - 0.8039 80.39%
Glucocorticoid receptor binding - 0.8764 87.64%
Aromatase binding - 0.8852 88.52%
PPAR gamma - 0.7758 77.58%
Honey bee toxicity - 0.9834 98.34%
Biodegradation + 0.7750 77.50%
Crustacea aquatic toxicity - 0.5066 50.66%
Fish aquatic toxicity + 0.9437 94.37%

Targets

Top

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 95.43% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.79% 97.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.53% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.16% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.52% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 92.36% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.13% 93.56%
CHEMBL2885 P07451 Carbonic anhydrase III 87.47% 87.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.37% 92.86%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.84% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.05% 97.21%
CHEMBL299 P17252 Protein kinase C alpha 85.03% 98.03%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.00% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.29% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.82% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.91% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.11% 90.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.61% 85.94%
CHEMBL1907 P15144 Aminopeptidase N 80.60% 93.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.53% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.19% 82.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.03% 91.81%

Plants that contains it

Top
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

Top
PubChem 6428912
NPASS NPC181711