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[3-[4-[Acetyl(hydroxy)amino]butylamino]-2-[[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-oxopropyl] 2,3-dihydroxybenzoate

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 f7d5d42e-9bd9-4cca-ad68-001b30451f57
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [3-[4-[acetyl(hydroxy)amino]butylamino]-2-[[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-oxopropyl] 2,3-dihydroxybenzoate
SMILES (Canonical) CC(=O)N(CCCCNC(=O)C(COC(=O)C1=C(C(=CC=C1)O)O)NC(=O)C2COC(=N2)C3=C(C(=CC=C3)O)O)O
SMILES (Isomeric) CC(=O)N(CCCCNC(=O)C(COC(=O)C1=C(C(=CC=C1)O)O)NC(=O)C2COC(=N2)C3=C(C(=CC=C3)O)O)O
InChI InChI=1S/C26H30N4O11/c1-14(31)30(39)11-3-2-10-27-23(36)17(13-41-26(38)16-7-5-9-20(33)22(16)35)28-24(37)18-12-40-25(29-18)15-6-4-8-19(32)21(15)34/h4-9,17-18,32-35,39H,2-3,10-13H2,1H3,(H,27,36)(H,28,37)
InChI Key GUYAPGULLNBOCI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30N4O11
Molecular Weight 574.50 g/mol
Exact Mass 574.19110779 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.13
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[4-[Acetyl(hydroxy)amino]butylamino]-2-[[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-oxopropyl] 2,3-dihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7779 77.79%
Caco-2 - 0.9000 90.00%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7161 71.61%
OATP2B1 inhibitior - 0.5732 57.32%
OATP1B1 inhibitior + 0.8782 87.82%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8061 80.61%
BSEP inhibitior + 0.9610 96.10%
P-glycoprotein inhibitior + 0.7120 71.20%
P-glycoprotein substrate + 0.8406 84.06%
CYP3A4 substrate + 0.7208 72.08%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8613 86.13%
CYP3A4 inhibition + 0.6398 63.98%
CYP2C9 inhibition - 0.6999 69.99%
CYP2C19 inhibition - 0.6937 69.37%
CYP2D6 inhibition - 0.7655 76.55%
CYP1A2 inhibition - 0.8126 81.26%
CYP2C8 inhibition + 0.6312 63.12%
CYP inhibitory promiscuity - 0.7176 71.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5675 56.75%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9452 94.52%
Skin irritation - 0.7656 76.56%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.5337 53.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6160 61.60%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8444 84.44%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6386 63.86%
Acute Oral Toxicity (c) III 0.6156 61.56%
Estrogen receptor binding + 0.7459 74.59%
Androgen receptor binding + 0.7654 76.54%
Thyroid receptor binding - 0.5665 56.65%
Glucocorticoid receptor binding - 0.4880 48.80%
Aromatase binding + 0.5674 56.74%
PPAR gamma + 0.6908 69.08%
Honey bee toxicity - 0.8029 80.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9300 93.00%

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 99.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.53% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 92.62% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.49% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.08% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.21% 93.56%
CHEMBL5028 O14672 ADAM10 90.03% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.13% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.98% 94.00%
CHEMBL3891 P07384 Calpain 1 87.56% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.43% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.03% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 85.55% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.21% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.10% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.46% 95.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.34% 98.33%
CHEMBL1914 P06276 Butyrylcholinesterase 83.16% 95.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.60% 98.05%
CHEMBL2535 P11166 Glucose transporter 81.35% 98.75%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.27% 93.10%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.10% 88.56%
CHEMBL202 P00374 Dihydrofolate reductase 80.09% 89.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.02% 96.90%

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 136955234
LOTUS LTS0270631
wikiData Q104167509