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L-Phe-D-MeAsp(beta)-L-Arg-Adda-D-Glu(gamma)-Mdha-D-Ala-OH

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 666ad2d2-5486-42ff-982f-dd93a71ba89d
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (4R)-4-[[(2S,3R,4E,6E,8S,9S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[3-[[(1S)-1-carboxyethyl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H74N10O13/c1-30(26-31(2)42(74-7)28-36-18-13-10-14-19-36)21-22-38(32(3)45(66)60-40(23-24-43(63)64)50(71)62(6)34(5)46(67)57-33(4)51(72)73)58-48(69)39(20-15-25-56-52(54)55)59-49(70)41(29-44(65)75-8)61-47(68)37(53)27-35-16-11-9-12-17-35/h9-14,16-19,21-22,26,31-33,37-42H,5,15,20,23-25,27-29,53H2,1-4,6-8H3,(H,57,67)(H,58,69)(H,59,70)(H,60,66)(H,61,68)(H,63,64)(H,72,73)(H4,54,55,56)/b22-21+,30-26+/t31-,32-,33-,37-,38+,39-,40+,41+,42-/m0/s1
InChI Key XRXBRZUIHOEFDK-VWLIMPBISA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C52H74N10O13
Molecular Weight 1047.20 g/mol
Exact Mass 1046.54368245 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 0.57
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 32

Synonyms

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DTXSID401334725

2D Structure

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2D Structure of L-Phe-D-MeAsp(beta)-L-Arg-Adda-D-Glu(gamma)-Mdha-D-Ala-OH

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6893 68.93%
Caco-2 - 0.8655 86.55%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7277 72.77%
OATP2B1 inhibitior - 0.8536 85.36%
OATP1B1 inhibitior + 0.8398 83.98%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9243 92.43%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate + 0.8123 81.23%
CYP3A4 substrate + 0.7338 73.38%
CYP2C9 substrate - 0.8026 80.26%
CYP2D6 substrate - 0.8474 84.74%
CYP3A4 inhibition - 0.5541 55.41%
CYP2C9 inhibition - 0.7050 70.50%
CYP2C19 inhibition - 0.6696 66.96%
CYP2D6 inhibition - 0.8364 83.64%
CYP1A2 inhibition - 0.7639 76.39%
CYP2C8 inhibition + 0.6964 69.64%
CYP inhibitory promiscuity - 0.7658 76.58%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6323 63.23%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.7741 77.41%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6887 68.87%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.8351 83.51%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5962 59.62%
Acute Oral Toxicity (c) III 0.5022 50.22%
Estrogen receptor binding + 0.7447 74.47%
Androgen receptor binding + 0.7439 74.39%
Thyroid receptor binding + 0.6519 65.19%
Glucocorticoid receptor binding + 0.6732 67.32%
Aromatase binding + 0.6640 66.40%
PPAR gamma + 0.7843 78.43%
Honey bee toxicity - 0.6766 67.66%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9306 93.06%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.97% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.80% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 98.75% 90.20%
CHEMBL221 P23219 Cyclooxygenase-1 98.64% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.03% 91.11%
CHEMBL236 P41143 Delta opioid receptor 97.65% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.21% 93.56%
CHEMBL3837 P07711 Cathepsin L 93.97% 96.61%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.31% 95.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.11% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 91.91% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.48% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.32% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.85% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.64% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.12% 93.10%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.85% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.40% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.89% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 85.40% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 85.37% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.97% 95.89%
CHEMBL3776 Q14790 Caspase-8 84.04% 97.06%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 83.70% 97.88%
CHEMBL5028 O14672 ADAM10 82.44% 97.50%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.05% 97.53%

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 139584257
LOTUS LTS0276380
wikiData Q77309618