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3-[Hydroxy({1-hydroxy-1-[(5-hydroxypentyl)imino]-4-methylpentan-2-yl}imino)methyl]oxirane-2-carboxylic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 85c9c33e-05c8-4349-84d7-fed54fd0a2d1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
IUPAC Name 3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES (Canonical) CC(C)CC(C(=O)NCCCCCO)NC(=O)C1C(O1)C(=O)O
SMILES (Isomeric) CC(C)CC(C(=O)NCCCCCO)NC(=O)C1C(O1)C(=O)O
InChI InChI=1S/C15H26N2O6/c1-9(2)8-10(13(19)16-6-4-3-5-7-18)17-14(20)11-12(23-11)15(21)22/h9-12,18H,3-8H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)
InChI Key QFOWBXOSFNTBJZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26N2O6
Molecular Weight 330.38 g/mol
Exact Mass 330.17908655 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.35
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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AM-4299-A
3-[Hydroxy({1-hydroxy-1-[(5-hydroxypentyl)imino]-4-methylpentan-2-yl}imino)methyl]oxirane-2-carboxylic acid

2D Structure

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2D Structure of 3-[Hydroxy({1-hydroxy-1-[(5-hydroxypentyl)imino]-4-methylpentan-2-yl}imino)methyl]oxirane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5411 54.11%
Caco-2 - 0.7958 79.58%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7612 76.12%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.9214 92.14%
OATP1B3 inhibitior + 0.9320 93.20%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7708 77.08%
P-glycoprotein inhibitior - 0.8356 83.56%
P-glycoprotein substrate + 0.6197 61.97%
CYP3A4 substrate + 0.5464 54.64%
CYP2C9 substrate + 0.6240 62.40%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.8321 83.21%
CYP2C9 inhibition - 0.9263 92.63%
CYP2C19 inhibition - 0.8841 88.41%
CYP2D6 inhibition - 0.9249 92.49%
CYP1A2 inhibition - 0.9193 91.93%
CYP2C8 inhibition - 0.9094 90.94%
CYP inhibitory promiscuity - 0.9794 97.94%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6331 63.31%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9756 97.56%
Skin irritation - 0.8048 80.48%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4189 41.89%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5700 57.00%
skin sensitisation - 0.8884 88.84%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.5947 59.47%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6247 62.47%
Acute Oral Toxicity (c) III 0.5111 51.11%
Estrogen receptor binding - 0.6021 60.21%
Androgen receptor binding + 0.6518 65.18%
Thyroid receptor binding + 0.6590 65.90%
Glucocorticoid receptor binding + 0.6553 65.53%
Aromatase binding - 0.6897 68.97%
PPAR gamma + 0.6863 68.63%
Honey bee toxicity - 0.9367 93.67%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6589 65.89%
Fish aquatic toxicity - 0.6882 68.82%

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 98.86% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 96.39% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.87% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.21% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.17% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.11% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.35% 97.29%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.10% 92.29%
CHEMBL340 P08684 Cytochrome P450 3A4 89.55% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.51% 96.47%
CHEMBL4072 P07858 Cathepsin B 89.34% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.29% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.94% 91.11%
CHEMBL2514 O95665 Neurotensin receptor 2 87.94% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.92% 98.05%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.26% 98.33%
CHEMBL220 P22303 Acetylcholinesterase 84.97% 94.45%
CHEMBL3837 P07711 Cathepsin L 84.68% 96.61%
CHEMBL5028 O14672 ADAM10 84.64% 97.50%
CHEMBL3891 P07384 Calpain 1 84.58% 93.04%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.99% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.80% 96.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.71% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.81% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.41% 97.14%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.03% 96.67%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.63% 85.31%
CHEMBL5646 Q6L5J4 FML2_HUMAN 81.55% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.31% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 80.00% 94.73%

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.
There are no matching plants.

Cross-Links

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PubChem 3074703
LOTUS LTS0124600
wikiData Q77565966