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cyclo[Gly-DL-xiIle-DL-Pro-DL-Tyr-DL-Phe-DL-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 a985bf91-c1e4-4b75-b79c-d27dfe288ac2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 3-benzyl-15-butan-2-yl-6-[(4-hydroxyphenyl)methyl]-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
SMILES (Canonical) CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NCC(=O)N1)CC4=CC=CC=C4)CC5=CC=C(C=C5)O
SMILES (Isomeric) CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NCC(=O)N1)CC4=CC=CC=C4)CC5=CC=C(C=C5)O
InChI InChI=1S/C36H46N6O7/c1-3-22(2)31-36(49)42-18-8-12-29(42)34(47)38-26(19-24-13-15-25(43)16-14-24)32(45)39-27(20-23-9-5-4-6-10-23)35(48)41-17-7-11-28(41)33(46)37-21-30(44)40-31/h4-6,9-10,13-16,22,26-29,31,43H,3,7-8,11-12,17-21H2,1-2H3,(H,37,46)(H,38,47)(H,39,45)(H,40,44)
InChI Key XQVZNPAWHHECNJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H46N6O7
Molecular Weight 674.80 g/mol
Exact Mass 674.34279783 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 0.79
H-Bond Acceptor 7
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-DL-xiIle-DL-Pro-DL-Tyr-DL-Phe-DL-Pro]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9215 92.15%
Caco-2 - 0.8747 87.47%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7078 70.78%
OATP2B1 inhibitior - 0.7044 70.44%
OATP1B1 inhibitior + 0.8303 83.03%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7564 75.64%
BSEP inhibitior + 0.9690 96.90%
P-glycoprotein inhibitior + 0.7844 78.44%
P-glycoprotein substrate + 0.8347 83.47%
CYP3A4 substrate + 0.6425 64.25%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.6967 69.67%
CYP2C9 inhibition - 0.8432 84.32%
CYP2C19 inhibition - 0.7016 70.16%
CYP2D6 inhibition - 0.8532 85.32%
CYP1A2 inhibition - 0.9795 97.95%
CYP2C8 inhibition + 0.5630 56.30%
CYP inhibitory promiscuity - 0.9334 93.34%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6496 64.96%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9396 93.96%
Skin irritation - 0.7946 79.46%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.6008 60.08%
Human Ether-a-go-go-Related Gene inhibition - 0.3778 37.78%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5945 59.45%
skin sensitisation - 0.9191 91.91%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.4839 48.39%
Acute Oral Toxicity (c) III 0.6807 68.07%
Estrogen receptor binding + 0.7559 75.59%
Androgen receptor binding + 0.6970 69.70%
Thyroid receptor binding + 0.5430 54.30%
Glucocorticoid receptor binding + 0.6557 65.57%
Aromatase binding + 0.5276 52.76%
PPAR gamma + 0.7664 76.64%
Honey bee toxicity - 0.8415 84.15%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8732 87.32%

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 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.49% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 95.46% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.65% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.02% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.94% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.55% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.14% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.96% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.76% 85.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.74% 90.93%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.11% 91.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.81% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.39% 93.00%
CHEMBL1902 P62942 FK506-binding protein 1A 88.26% 97.05%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.70% 92.67%
CHEMBL4447 Q9Y337 Kallikrein 5 85.44% 87.50%
CHEMBL3202 P48147 Prolyl endopeptidase 83.92% 90.65%
CHEMBL4071 P08311 Cathepsin G 83.80% 94.64%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.75% 99.18%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.68% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.65% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.40% 86.33%
CHEMBL4616 Q92847 Ghrelin receptor 82.35% 92.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.25% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.68% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.31% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.89% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.29% 93.03%

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.
Gypsophila arabica

Cross-Links

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PubChem 163106611
LOTUS LTS0208426
wikiData Q105340133