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cyclo[Gly-aIle-D-Phe-Pro-His-Pro-Pro]

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 a8a83d4e-153a-4fd1-a9b1-1bf3cccbff2d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,9S,12S,18R,21S,27S)-18-benzyl-21-[(2R)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-1,7,10,16,19,22,25-heptazatetracyclo[25.3.0.03,7.012,16]triacontane-2,8,11,17,20,23,26-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H51N9O7/c1-3-23(2)32-35(51)43-26(18-24-10-5-4-6-11-24)36(52)45-15-8-13-29(45)34(50)42-27(19-25-20-39-22-41-25)37(53)47-17-9-14-30(47)38(54)46-16-7-12-28(46)33(49)40-21-31(48)44-32/h4-6,10-11,20,22-23,26-30,32H,3,7-9,12-19,21H2,1-2H3,(H,39,41)(H,40,49)(H,42,50)(H,43,51)(H,44,48)/t23-,26-,27+,28+,29+,30+,32+/m1/s1
InChI Key CEKAEYPZHJIJPR-LUXWOBPRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H51N9O7
Molecular Weight 745.90 g/mol
Exact Mass 745.39114500 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -0.20
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[Gly-aIle-D-Phe-Pro-His-Pro-Pro]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9110 91.10%
Caco-2 - 0.8711 87.11%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.4055 40.55%
OATP2B1 inhibitior + 0.5546 55.46%
OATP1B1 inhibitior + 0.8512 85.12%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9771 97.71%
P-glycoprotein inhibitior + 0.7740 77.40%
P-glycoprotein substrate + 0.8106 81.06%
CYP3A4 substrate + 0.6522 65.22%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8623 86.23%
CYP3A4 inhibition - 0.9566 95.66%
CYP2C9 inhibition - 0.7589 75.89%
CYP2C19 inhibition - 0.7790 77.90%
CYP2D6 inhibition - 0.9228 92.28%
CYP1A2 inhibition - 0.8826 88.26%
CYP2C8 inhibition + 0.6504 65.04%
CYP inhibitory promiscuity - 0.9211 92.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6863 68.63%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9262 92.62%
Skin irritation - 0.7905 79.05%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7256 72.56%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5196 51.96%
skin sensitisation - 0.9104 91.04%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.5905 59.05%
Acute Oral Toxicity (c) III 0.6415 64.15%
Estrogen receptor binding + 0.7914 79.14%
Androgen receptor binding + 0.6624 66.24%
Thyroid receptor binding + 0.5718 57.18%
Glucocorticoid receptor binding + 0.5575 55.75%
Aromatase binding + 0.5906 59.06%
PPAR gamma + 0.7317 73.17%
Honey bee toxicity - 0.7800 78.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.6690 66.90%

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 99.58% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.67% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.36% 97.64%
CHEMBL3524 P56524 Histone deacetylase 4 97.76% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.86% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.65% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.55% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.36% 90.08%
CHEMBL4447 Q9Y337 Kallikrein 5 92.59% 87.50%
CHEMBL3202 P48147 Prolyl endopeptidase 92.32% 90.65%
CHEMBL221 P23219 Cyclooxygenase-1 92.21% 90.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.78% 82.38%
CHEMBL4071 P08311 Cathepsin G 91.37% 94.64%
CHEMBL226 P30542 Adenosine A1 receptor 89.92% 95.93%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.88% 96.31%
CHEMBL2443 P49862 Kallikrein 7 89.44% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 88.61% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.40% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.29% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.50% 99.18%
CHEMBL1902 P62942 FK506-binding protein 1A 86.34% 97.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.93% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.03% 86.33%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.35% 92.67%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 83.04% 99.09%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.01% 91.76%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.33% 91.38%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.77% 91.43%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.69% 88.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.61% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.94% 99.23%
CHEMBL2535 P11166 Glucose transporter 80.72% 98.75%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 80.27% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.01% 90.71%

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 163103653
LOTUS LTS0196431
wikiData Q104955766