3-Methylpentyl butyrate

Details

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Internal ID 6ca064a4-b85b-41b3-8b78-2d5b6f7cc6d6
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name 3-methylpentyl butanoate
SMILES (Canonical) CCCC(=O)OCCC(C)CC
SMILES (Isomeric) CCCC(=O)OCCC(C)CC
InChI InChI=1S/C10H20O2/c1-4-6-10(11)12-8-7-9(3)5-2/h9H,4-8H2,1-3H3
InChI Key GZWUADMYQBNKGP-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C10H20O2
Molecular Weight 172.26 g/mol
Exact Mass 172.146329876 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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3-methylpentyl butanoate
84254-83-1
EINECS 282-528-3
3-methyl pentyl butyrate
WVY3Z4DBK3
Butanoic acid 3-methylpentyl ester
DTXSID501004511
butanoic acid, 3-methylpentyl ester

2D Structure

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2D Structure of 3-Methylpentyl butyrate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.9290 92.90%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5769 57.69%
OATP2B1 inhibitior - 0.8370 83.70%
OATP1B1 inhibitior + 0.9170 91.70%
OATP1B3 inhibitior + 0.9211 92.11%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8546 85.46%
P-glycoprotein inhibitior - 0.9819 98.19%
P-glycoprotein substrate - 0.9090 90.90%
CYP3A4 substrate - 0.5864 58.64%
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 - 0.9688 96.88%
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 + 0.9327 93.27%
Skin irritation - 0.7057 70.57%
Skin corrosion - 0.9939 99.39%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7227 72.27%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation + 0.5819 58.19%
Respiratory toxicity - 0.8222 82.22%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity - 0.5758 57.58%
Acute Oral Toxicity (c) III 0.9006 90.06%
Estrogen receptor binding - 0.9382 93.82%
Androgen receptor binding - 0.9127 91.27%
Thyroid receptor binding - 0.7826 78.26%
Glucocorticoid receptor binding - 0.8315 83.15%
Aromatase binding - 0.9161 91.61%
PPAR gamma - 0.9020 90.20%
Honey bee toxicity - 0.9550 95.50%
Biodegradation + 0.8000 80.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9437 94.37%

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 95.67% 96.09%
CHEMBL202 P00374 Dihydrofolate reductase 91.94% 89.92%
CHEMBL221 P23219 Cyclooxygenase-1 90.73% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.74% 99.17%
CHEMBL2581 P07339 Cathepsin D 89.69% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.87% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.19% 97.25%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.50% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 84.91% 93.31%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.10% 97.29%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.59% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.22% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.12% 96.47%

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 3019776
NPASS NPC53032