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cyclo[Gly-Orn-Val-bAla(3R-isoundecyl)]

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 95f1b235-1b69-4d09-a133-c632dbfca7ed
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3S,6S,13R)-6-(3-aminopropyl)-13-(9-methyldecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILES (Canonical) CC(C)CCCCCCCCC1CC(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CCCN
SMILES (Isomeric) CC(C)CCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCN
InChI InChI=1S/C26H49N5O4/c1-18(2)12-9-7-5-6-8-10-13-20-16-22(32)28-17-23(33)30-21(14-11-15-27)25(34)31-24(19(3)4)26(35)29-20/h18-21,24H,5-17,27H2,1-4H3,(H,28,32)(H,29,35)(H,30,33)(H,31,34)/t20-,21+,24+/m1/s1
InChI Key SCHMCJIVWBGMAV-DPLHUUCSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H49N5O4
Molecular Weight 495.70 g/mol
Exact Mass 495.37845506 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 2.13
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[Gly-Orn-Val-bAla(3R-isoundecyl)]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8266 82.66%
Caco-2 - 0.8084 80.84%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.4386 43.86%
OATP2B1 inhibitior - 0.5645 56.45%
OATP1B1 inhibitior + 0.9318 93.18%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5784 57.84%
P-glycoprotein inhibitior + 0.6521 65.21%
P-glycoprotein substrate + 0.8618 86.18%
CYP3A4 substrate + 0.5730 57.30%
CYP2C9 substrate - 0.6031 60.31%
CYP2D6 substrate - 0.7732 77.32%
CYP3A4 inhibition - 0.9613 96.13%
CYP2C9 inhibition - 0.9078 90.78%
CYP2C19 inhibition - 0.8755 87.55%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.9405 94.05%
CYP2C8 inhibition - 0.7410 74.10%
CYP inhibitory promiscuity - 0.9879 98.79%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6594 65.94%
Eye corrosion - 0.9768 97.68%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.7729 77.29%
Skin corrosion - 0.9165 91.65%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7354 73.54%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5905 59.05%
skin sensitisation - 0.8717 87.17%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.4818 48.18%
Acute Oral Toxicity (c) III 0.7149 71.49%
Estrogen receptor binding + 0.6202 62.02%
Androgen receptor binding + 0.5262 52.62%
Thyroid receptor binding - 0.4938 49.38%
Glucocorticoid receptor binding + 0.5804 58.04%
Aromatase binding + 0.6465 64.65%
PPAR gamma + 0.5485 54.85%
Honey bee toxicity - 0.8791 87.91%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity - 0.6244 62.44%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.71% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.45% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.70% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 95.59% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.50% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.42% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.35% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 94.64% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.99% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.85% 90.71%
CHEMBL4581 P52732 Kinesin-like protein 1 91.67% 93.18%
CHEMBL299 P17252 Protein kinase C alpha 91.46% 98.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.21% 89.34%
CHEMBL3038469 P24941 CDK2/Cyclin A 91.18% 91.38%
CHEMBL220 P22303 Acetylcholinesterase 89.92% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 89.71% 92.97%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.40% 97.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.84% 88.56%
CHEMBL325 Q13547 Histone deacetylase 1 86.28% 95.92%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 86.28% 96.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.36% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.31% 95.56%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 84.46% 94.55%
CHEMBL4040 P28482 MAP kinase ERK2 84.04% 83.82%
CHEMBL2593 P30419 Peptide N-myristoyltransferase 1 83.91% 93.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.65% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.36% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.84% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.70% 92.86%
CHEMBL255 P29275 Adenosine A2b receptor 80.79% 98.59%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.09% 100.00%

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 139586251
LOTUS LTS0192857
wikiData Q77502376