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4-[[16-(1-Aminoethyl)-31-(1-carboxyethyl)-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-3-yl]amino]-3-(10-methylundec-3-enoylamino)-4-oxobutanoic 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 6888134e-20cd-4c8e-8a9f-c71bf7cc7cf8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 4-[[16-(1-aminoethyl)-31-(1-carboxyethyl)-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-3-yl]amino]-3-(10-methylundec-3-enoylamino)-4-oxobutanoic 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)O)NC(=O)CC=CCCCCCC(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)O)NC(=O)CC=CCCCCCC(C)C
InChI InChI=1S/C57H89N13O20/c1-28(2)17-12-10-8-9-11-13-20-38(71)62-35(25-43(78)79)50(82)68-47-32(7)61-51(83)37-19-16-22-70(37)55(87)44(29(3)4)66-54(86)46(31(6)58)65-40(73)27-60-48(80)33(23-41(74)75)63-39(72)26-59-49(81)34(24-42(76)77)64-53(85)45(30(5)57(89)90)67-52(84)36-18-14-15-21-69(36)56(47)88/h11,13,28-37,44-47H,8-10,12,14-27,58H2,1-7H3,(H,59,81)(H,60,80)(H,61,83)(H,62,71)(H,63,72)(H,64,85)(H,65,73)(H,66,86)(H,67,84)(H,68,82)(H,74,75)(H,76,77)(H,78,79)(H,89,90)
InChI Key YHIXQCPAIOGTGT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H89N13O20
Molecular Weight 1276.40 g/mol
Exact Mass 1275.63468228 g/mol
Topological Polar Surface Area (TPSA) 507.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -3.80
H-Bond Acceptor 17
H-Bond Donor 15
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[16-(1-Aminoethyl)-31-(1-carboxyethyl)-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-3-yl]amino]-3-(10-methylundec-3-enoylamino)-4-oxobutanoic 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 - 0.8607 86.07%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Lysosomes 0.4858 48.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8221 82.21%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9168 91.68%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8607 86.07%
CYP3A4 substrate + 0.7232 72.32%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate - 0.8185 81.85%
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 + 0.7161 71.61%
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 - 0.8964 89.64%
Skin irritation - 0.7486 74.86%
Skin corrosion - 0.9105 91.05%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6548 65.48%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5875 58.75%
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 - 0.6355 63.55%
Acute Oral Toxicity (c) III 0.5746 57.46%
Estrogen receptor binding + 0.6697 66.97%
Androgen receptor binding + 0.7239 72.39%
Thyroid receptor binding + 0.5376 53.76%
Glucocorticoid receptor binding + 0.6686 66.86%
Aromatase binding + 0.7268 72.68%
PPAR gamma + 0.7853 78.53%
Honey bee toxicity - 0.7643 76.43%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
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 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.41% 96.09%
CHEMBL236 P41143 Delta opioid receptor 98.95% 99.35%
CHEMBL4801 P29466 Caspase-1 98.94% 96.85%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.53% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.83% 95.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 97.14% 91.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.34% 93.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 95.55% 96.11%
CHEMBL3524 P56524 Histone deacetylase 4 95.35% 92.97%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.31% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.97% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.89% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 93.69% 97.05%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.55% 82.38%
CHEMBL221 P23219 Cyclooxygenase-1 93.47% 90.17%
CHEMBL4071 P08311 Cathepsin G 93.16% 94.64%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.67% 95.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.02% 98.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.89% 99.18%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.53% 96.90%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.85% 94.66%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.41% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.39% 94.45%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 89.13% 98.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.88% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.19% 89.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.94% 93.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.86% 90.24%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.84% 90.93%
CHEMBL3468 P55210 Caspase-7 86.66% 95.68%
CHEMBL2443 P49862 Kallikrein 7 85.56% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.54% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.41% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.71% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.56% 97.64%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.41% 96.03%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.75% 96.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.62% 96.47%
CHEMBL2514 O95665 Neurotensin receptor 2 83.57% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.46% 98.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.42% 95.56%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.04% 90.24%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 82.96% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.17% 94.33%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.53% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.35% 91.19%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.30% 97.86%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.87% 88.42%

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 163057859
LOTUS LTS0234272
wikiData Q104201706