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L-Leu-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 e284a80d-1e8a-46ea-b533-fca859f4433e
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-4-methylpentanoyl]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/C49H76N10O13/c1-27(2)23-34(50)44(65)58-38(26-41(62)72-10)46(67)56-36(17-14-22-53-49(51)52)45(66)55-35(19-18-28(3)24-29(4)39(71-9)25-33-15-12-11-13-16-33)30(5)42(63)57-37(20-21-40(60)61)47(68)59(8)32(7)43(64)54-31(6)48(69)70/h11-13,15-16,18-19,24,27,29-31,34-39H,7,14,17,20-23,25-26,50H2,1-6,8-10H3,(H,54,64)(H,55,66)(H,56,67)(H,57,63)(H,58,65)(H,60,61)(H,69,70)(H4,51,52,53)/b19-18+,28-24+/t29-,30-,31-,34-,35+,36-,37+,38+,39-/m0/s1
InChI Key VCIRRSHFOUSDPE-HOBRTJIKSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C49H76N10O13
Molecular Weight 1013.20 g/mol
Exact Mass 1012.55933252 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -0.70
Atomic LogP (AlogP) 0.37
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 32

Synonyms

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DTXSID001047419

2D Structure

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2D Structure of L-Leu-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 - 0.4851 48.51%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6954 69.54%
OATP2B1 inhibitior - 0.8536 85.36%
OATP1B1 inhibitior + 0.8382 83.82%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9050 90.50%
P-glycoprotein inhibitior + 0.7475 74.75%
P-glycoprotein substrate + 0.8353 83.53%
CYP3A4 substrate + 0.7410 74.10%
CYP2C9 substrate - 0.8026 80.26%
CYP2D6 substrate - 0.8474 84.74%
CYP3A4 inhibition - 0.6447 64.47%
CYP2C9 inhibition - 0.7020 70.20%
CYP2C19 inhibition - 0.6637 66.37%
CYP2D6 inhibition - 0.8608 86.08%
CYP1A2 inhibition - 0.7642 76.42%
CYP2C8 inhibition + 0.7280 72.80%
CYP inhibitory promiscuity - 0.8799 87.99%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6447 64.47%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.7732 77.32%
Skin corrosion - 0.9197 91.97%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6840 68.40%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation - 0.8228 82.28%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6526 65.26%
Acute Oral Toxicity (c) III 0.4006 40.06%
Estrogen receptor binding + 0.7619 76.19%
Androgen receptor binding + 0.7347 73.47%
Thyroid receptor binding + 0.6516 65.16%
Glucocorticoid receptor binding + 0.6847 68.47%
Aromatase binding + 0.6741 67.41%
PPAR gamma + 0.7936 79.36%
Honey bee toxicity - 0.6684 66.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9203 92.03%

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 99.99% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.81% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.39% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.83% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 98.80% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.35% 91.11%
CHEMBL3837 P07711 Cathepsin L 98.33% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.94% 93.56%
CHEMBL236 P41143 Delta opioid receptor 97.08% 99.35%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.37% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 92.26% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.21% 93.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.87% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.72% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.66% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.85% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.20% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.00% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.92% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.61% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 85.27% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.97% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.93% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 84.47% 94.73%
CHEMBL3776 Q14790 Caspase-8 83.67% 97.06%
CHEMBL5028 O14672 ADAM10 83.00% 97.50%
CHEMBL3891 P07384 Calpain 1 82.60% 93.04%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 81.67% 97.53%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.18% 96.47%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 80.66% 96.67%

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 139585302
LOTUS LTS0132116
wikiData Q77419831