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(E,2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-5-phosphonopent-3-enoic 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 08875fba-ae52-4dd9-bd9a-a392dc9908d7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (E,2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-5-phosphonopent-3-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H20N3O9P/c1-6(13)10(18)15-8(5-9(16)17)11(19)14-7(12(20)21)3-2-4-25(22,23)24/h2-3,6-8H,4-5,13H2,1H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H2,22,23,24)/b3-2+/t6-,7+,8-/m0/s1
InChI Key BMFVTRZNBFRUMH-MFJXDXPJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H20N3O9P
Molecular Weight 381.28 g/mol
Exact Mass 381.09371622 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP -6.10
Atomic LogP (AlogP) -2.40
H-Bond Acceptor 6
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-5-phosphonopent-3-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9253 92.53%
Caco-2 - 0.9294 92.94%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7359 73.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8809 88.09%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9588 95.88%
BSEP inhibitior - 0.9646 96.46%
P-glycoprotein inhibitior - 0.8780 87.80%
P-glycoprotein substrate - 0.8204 82.04%
CYP3A4 substrate - 0.5246 52.46%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8310 83.10%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.9199 91.99%
CYP2C19 inhibition - 0.9100 91.00%
CYP2D6 inhibition - 0.9021 90.21%
CYP1A2 inhibition - 0.8663 86.63%
CYP2C8 inhibition - 0.9389 93.89%
CYP inhibitory promiscuity - 0.9927 99.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6236 62.36%
Eye corrosion - 0.9300 93.00%
Eye irritation - 0.9780 97.80%
Skin irritation - 0.7844 78.44%
Skin corrosion - 0.9242 92.42%
Ames mutagenesis - 0.6428 64.28%
Human Ether-a-go-go-Related Gene inhibition - 0.8887 88.87%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8725 87.25%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5611 56.11%
Acute Oral Toxicity (c) III 0.5698 56.98%
Estrogen receptor binding - 0.7646 76.46%
Androgen receptor binding - 0.6064 60.64%
Thyroid receptor binding - 0.5818 58.18%
Glucocorticoid receptor binding - 0.5259 52.59%
Aromatase binding - 0.6987 69.87%
PPAR gamma - 0.6023 60.23%
Honey bee toxicity - 0.8135 81.35%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.5290 52.90%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.17% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 96.88% 83.82%
CHEMBL3776 Q14790 Caspase-8 95.69% 97.06%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.21% 96.09%
CHEMBL4801 P29466 Caspase-1 93.60% 96.85%
CHEMBL2581 P07339 Cathepsin D 93.15% 98.95%
CHEMBL2334 P42574 Caspase-3 92.17% 98.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.15% 99.17%
CHEMBL236 P41143 Delta opioid receptor 91.25% 99.35%
CHEMBL3468 P55210 Caspase-7 91.19% 95.68%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.51% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 90.41% 90.20%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.79% 93.56%
CHEMBL3308 P55212 Caspase-6 87.92% 97.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.90% 97.29%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 85.82% 94.01%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 85.51% 92.26%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.44% 94.45%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.27% 89.50%
CHEMBL2514 O95665 Neurotensin receptor 2 84.11% 100.00%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 83.96% 97.88%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.47% 89.34%
CHEMBL226 P30542 Adenosine A1 receptor 83.37% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.53% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.45% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.42% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.29% 96.47%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.30% 92.29%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.14% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.11% 96.95%

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 14179252
LOTUS LTS0039221
wikiData Q104938374