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cyclo[Ile-Pro-Tyr-Pro-Phe-Pro-Phe]

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 0a5f6a17-bef0-4a66-a057-91ae99b32534
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,12S,15S,21S,24S,27S)-3,24-dibenzyl-21-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H59N7O8/c1-3-30(2)41-48(63)55-26-12-19-40(55)45(60)51-37(29-33-20-22-34(56)23-21-33)47(62)54-25-11-18-39(54)44(59)50-36(28-32-15-8-5-9-16-32)46(61)53-24-10-17-38(53)43(58)49-35(42(57)52-41)27-31-13-6-4-7-14-31/h4-9,13-16,20-23,30,35-41,56H,3,10-12,17-19,24-29H2,1-2H3,(H,49,58)(H,50,59)(H,51,60)(H,52,57)/t30-,35-,36-,37-,38-,39-,40-,41-/m0/s1
InChI Key ZLIGMNGUSFAVFH-OLDVANGTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H59N7O8
Molecular Weight 862.00 g/mol
Exact Mass 861.44251187 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 2.39
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[Ile-Pro-Tyr-Pro-Phe-Pro-Phe]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8759 87.59%
Caco-2 - 0.8696 86.96%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7622 76.22%
OATP2B1 inhibitior + 0.5615 56.15%
OATP1B1 inhibitior + 0.8452 84.52%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7814 78.14%
BSEP inhibitior + 0.9762 97.62%
P-glycoprotein inhibitior + 0.7839 78.39%
P-glycoprotein substrate + 0.7575 75.75%
CYP3A4 substrate + 0.5947 59.47%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.6282 62.82%
CYP2C9 inhibition - 0.8336 83.36%
CYP2C19 inhibition - 0.7414 74.14%
CYP2D6 inhibition - 0.8412 84.12%
CYP1A2 inhibition - 0.9681 96.81%
CYP2C8 inhibition - 0.5800 58.00%
CYP inhibitory promiscuity - 0.9152 91.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6514 65.14%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9209 92.09%
Skin irritation - 0.7872 78.72%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.6591 65.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7756 77.56%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6392 63.92%
skin sensitisation - 0.9188 91.88%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5623 56.23%
Acute Oral Toxicity (c) III 0.7066 70.66%
Estrogen receptor binding + 0.8061 80.61%
Androgen receptor binding + 0.7267 72.67%
Thyroid receptor binding + 0.5618 56.18%
Glucocorticoid receptor binding + 0.5855 58.55%
Aromatase binding + 0.5639 56.39%
PPAR gamma + 0.7756 77.56%
Honey bee toxicity - 0.8906 89.06%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9570 95.70%

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 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.21% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.94% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.41% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.28% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.14% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.06% 85.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.95% 82.38%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 91.39% 90.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.30% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.27% 91.11%
CHEMBL3524 P56524 Histone deacetylase 4 85.49% 92.97%
CHEMBL1902 P62942 FK506-binding protein 1A 85.27% 97.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.23% 93.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.25% 99.18%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.97% 92.67%
CHEMBL221 P23219 Cyclooxygenase-1 83.04% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.79% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.97% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.18% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.90% 90.71%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.68% 95.48%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.52% 97.25%
CHEMBL4616 Q92847 Ghrelin receptor 80.22% 92.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.21% 93.03%

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 23584277
LOTUS LTS0207698
wikiData Q105378903