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(2R)-2-[[(2R)-3-hydroxy-2-[[(6S)-6-methyloctanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic 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 41637ed7-17fd-41c1-a039-8fa431be9859
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2R)-2-[[(2R)-3-hydroxy-2-[[(6S)-6-methyloctanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H32N2O6/c1-3-14(2)6-4-5-7-19(26)22-18(13-24)20(27)23-17(21(28)29)12-15-8-10-16(25)11-9-15/h8-11,14,17-18,24-25H,3-7,12-13H2,1-2H3,(H,22,26)(H,23,27)(H,28,29)/t14-,17+,18+/m0/s1
InChI Key FBYUEJHPHPDFPG-BMGDILEWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H32N2O6
Molecular Weight 408.50 g/mol
Exact Mass 408.22603674 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2-[[(2R)-3-hydroxy-2-[[(6S)-6-methyloctanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9212 92.12%
Caco-2 - 0.9202 92.02%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8260 82.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8458 84.58%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5717 57.17%
P-glycoprotein inhibitior - 0.6565 65.65%
P-glycoprotein substrate + 0.5694 56.94%
CYP3A4 substrate + 0.5349 53.49%
CYP2C9 substrate + 0.6375 63.75%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.7670 76.70%
CYP2C9 inhibition - 0.9079 90.79%
CYP2C19 inhibition - 0.7995 79.95%
CYP2D6 inhibition - 0.6670 66.70%
CYP1A2 inhibition - 0.8767 87.67%
CYP2C8 inhibition - 0.5902 59.02%
CYP inhibitory promiscuity - 0.9164 91.64%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7199 71.99%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9499 94.99%
Skin irritation - 0.8474 84.74%
Skin corrosion - 0.9663 96.63%
Ames mutagenesis - 0.7970 79.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6537 65.37%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6580 65.80%
skin sensitisation - 0.8949 89.49%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8059 80.59%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6311 63.11%
Acute Oral Toxicity (c) III 0.7467 74.67%
Estrogen receptor binding + 0.5546 55.46%
Androgen receptor binding + 0.5408 54.08%
Thyroid receptor binding - 0.5539 55.39%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.5111 51.11%
PPAR gamma + 0.6643 66.43%
Honey bee toxicity - 0.9506 95.06%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9113 91.13%

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 99.74% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.73% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 96.56% 90.20%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.09% 97.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.17% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.04% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.47% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.15% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 91.09% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.85% 93.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.15% 91.11%
CHEMBL3837 P07711 Cathepsin L 89.84% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.22% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.17% 96.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.71% 92.29%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.31% 91.71%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.14% 89.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.16% 95.56%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 84.68% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.92% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.71% 93.00%
CHEMBL242 Q92731 Estrogen receptor beta 83.52% 98.35%
CHEMBL2535 P11166 Glucose transporter 83.08% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.04% 97.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.34% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 80.23% 94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162993809
LOTUS LTS0267654
wikiData Q104993015