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D-Phe-L-Val-D-Val-L-Tyr

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 41c7a899-4255-40c8-91a0-a5c3317c9884
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H38N4O6/c1-16(2)23(26(35)30-22(28(37)38)15-19-10-12-20(33)13-11-19)32-27(36)24(17(3)4)31-25(34)21(29)14-18-8-6-5-7-9-18/h5-13,16-17,21-24,33H,14-15,29H2,1-4H3,(H,30,35)(H,31,34)(H,32,36)(H,37,38)/t21-,22+,23-,24+/m1/s1
InChI Key LUVNTPPXXIXEDW-QPXUXIHVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H38N4O6
Molecular Weight 526.60 g/mol
Exact Mass 526.27913494 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP -0.70
Atomic LogP (AlogP) 1.36
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
(2S)-2-(((2R)-2-(((2S)-2-(((2R)-2-amino-1-hydroxy-3-phenylpropylidene)amino)-1-hydroxy-3-methylbutylidene)amino)-1-hydroxy-3-methylbutylidene)amino)-3-(4-hydroxyphenyl)propanoate
(2S)-2-(((2R)-2-(((2S)-2-(((2R)-2-amino-3-phenylpropanoyl)amino)-3-methylbutanoyl)amino)-3-methylbutanoyl)amino)-3-(4-hydroxyphenyl)propanoic acid
(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoate
RefChem:130661
CHEBI:197796

2D Structure

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2D Structure of D-Phe-L-Val-D-Val-L-Tyr

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9639 96.39%
Caco-2 - 0.8715 87.15%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7084 70.84%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.9282 92.82%
OATP1B3 inhibitior + 0.9335 93.35%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8091 80.91%
P-glycoprotein inhibitior - 0.4760 47.60%
P-glycoprotein substrate + 0.5501 55.01%
CYP3A4 substrate - 0.5132 51.32%
CYP2C9 substrate - 0.5951 59.51%
CYP2D6 substrate - 0.7951 79.51%
CYP3A4 inhibition - 0.7071 70.71%
CYP2C9 inhibition - 0.8427 84.27%
CYP2C19 inhibition - 0.8128 81.28%
CYP2D6 inhibition - 0.9384 93.84%
CYP1A2 inhibition - 0.9123 91.23%
CYP2C8 inhibition - 0.7847 78.47%
CYP inhibitory promiscuity - 0.9273 92.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6763 67.63%
Carcinogenicity (trinary) Non-required 0.6330 63.30%
Eye corrosion - 0.9963 99.63%
Eye irritation - 0.9647 96.47%
Skin irritation - 0.8667 86.67%
Skin corrosion - 0.9660 96.60%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5309 53.09%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6327 63.27%
skin sensitisation - 0.9044 90.44%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6053 60.53%
Acute Oral Toxicity (c) III 0.6539 65.39%
Estrogen receptor binding + 0.6032 60.32%
Androgen receptor binding + 0.7121 71.21%
Thyroid receptor binding + 0.5601 56.01%
Glucocorticoid receptor binding + 0.6703 67.03%
Aromatase binding - 0.5814 58.14%
PPAR gamma + 0.7088 70.88%
Honey bee toxicity - 0.9404 94.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9060 90.60%

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 99.67% 98.95%
CHEMBL1255126 O15151 Protein Mdm4 94.39% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.49% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.64% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.85% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.49% 90.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.45% 92.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.34% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.18% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.88% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.35% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.98% 97.21%
CHEMBL2514 O95665 Neurotensin receptor 2 89.59% 100.00%
CHEMBL236 P41143 Delta opioid receptor 88.34% 99.35%
CHEMBL1808 P12821 Angiotensin-converting enzyme 88.02% 93.39%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.97% 94.45%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.32% 97.23%
CHEMBL4072 P07858 Cathepsin B 86.31% 93.67%
CHEMBL3308 P55212 Caspase-6 84.38% 97.56%
CHEMBL2535 P11166 Glucose transporter 83.61% 98.75%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.65% 90.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.03% 95.89%

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 44551275
LOTUS LTS0147874
wikiData Q75055217