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2-[16-(1-Aminoethyl)-3-[[4-amino-2-(11-methyldodec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]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 585d5024-495c-4fad-85b2-67bd2bd4b687
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[16-(1-aminoethyl)-3-[[4-amino-2-(11-methyldodec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid
SMILES (Canonical) CC1C(C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)C)C(C)N)CC(=O)O)CC(=O)O)C(C)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)CC=CCCCCCCC(C)C
SMILES (Isomeric) CC1C(C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)C)C(C)N)CC(=O)O)CC(=O)O)C(C)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)CC=CCCCCCCC(C)C
InChI InChI=1S/C58H92N14O19/c1-29(2)18-13-11-9-8-10-12-14-21-40(74)64-34(24-39(60)73)51(83)70-48-33(7)63-52(84)38-20-17-23-72(38)56(88)45(30(3)4)68-55(87)47(32(6)59)67-42(76)28-62-49(81)35(25-43(77)78)65-41(75)27-61-50(82)36(26-44(79)80)66-54(86)46(31(5)58(90)91)69-53(85)37-19-15-16-22-71(37)57(48)89/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H2,60,73)(H,61,82)(H,62,81)(H,63,84)(H,64,74)(H,65,75)(H,66,86)(H,67,76)(H,68,87)(H,69,85)(H,70,83)(H,77,78)(H,79,80)(H,90,91)
InChI Key SLJYYRCUSIXQEQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H92N14O19
Molecular Weight 1289.40 g/mol
Exact Mass 1288.66631676 g/mol
Topological Polar Surface Area (TPSA) 513.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -4.01
H-Bond Acceptor 17
H-Bond Donor 15
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[16-(1-Aminoethyl)-3-[[4-amino-2-(11-methyldodec-3-enoylamino)-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]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 - 0.6653 66.53%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Lysosomes 0.4858 48.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8178 81.78%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9384 93.84%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.8645 86.45%
CYP3A4 substrate + 0.7265 72.65%
CYP2C9 substrate - 0.8081 80.81%
CYP2D6 substrate - 0.8232 82.32%
CYP3A4 inhibition - 0.9887 98.87%
CYP2C9 inhibition - 0.9075 90.75%
CYP2C19 inhibition - 0.9328 93.28%
CYP2D6 inhibition - 0.9481 94.81%
CYP1A2 inhibition - 0.9598 95.98%
CYP2C8 inhibition + 0.7274 72.74%
CYP inhibitory promiscuity - 0.9902 99.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.7486 74.86%
Skin corrosion - 0.9105 91.05%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6423 64.23%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8652 86.52%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7220 72.20%
Acute Oral Toxicity (c) III 0.5746 57.46%
Estrogen receptor binding + 0.6913 69.13%
Androgen receptor binding + 0.7302 73.02%
Thyroid receptor binding + 0.5253 52.53%
Glucocorticoid receptor binding + 0.6664 66.64%
Aromatase binding + 0.7308 73.08%
PPAR gamma + 0.7792 77.92%
Honey bee toxicity - 0.7559 75.59%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8126 81.26%

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 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.41% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.56% 91.11%
CHEMBL236 P41143 Delta opioid receptor 98.33% 99.35%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 97.49% 93.00%
CHEMBL4801 P29466 Caspase-1 97.30% 96.85%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 97.08% 91.03%
CHEMBL226 P30542 Adenosine A1 receptor 96.34% 95.93%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 95.81% 96.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.85% 99.17%
CHEMBL3524 P56524 Histone deacetylase 4 94.84% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.65% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 93.89% 90.17%
CHEMBL4071 P08311 Cathepsin G 93.53% 94.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.41% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.37% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.17% 94.66%
CHEMBL1902 P62942 FK506-binding protein 1A 92.92% 97.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.92% 95.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.63% 98.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.33% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.29% 99.18%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 90.22% 98.24%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 89.92% 96.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.65% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.98% 93.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.43% 96.31%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.01% 96.90%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.91% 93.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.69% 89.50%
CHEMBL2443 P49862 Kallikrein 7 86.36% 94.00%
CHEMBL2514 O95665 Neurotensin receptor 2 86.20% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.18% 90.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.96% 96.47%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.72% 88.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.32% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.28% 97.64%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.96% 98.05%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.75% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.68% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.80% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.71% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.60% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.51% 96.38%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 82.06% 98.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.97% 94.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.78% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.42% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.35% 92.88%

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 85255239
LOTUS LTS0193780
wikiData Q104197409