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cyclo[Ile-Phe-Pro-DL-Val-Pro-Leu-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 935eef89-f864-4c79-a012-4b1adcd59553
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3S,6S,15S,21S,24S,27S)-21-benzyl-24-[(2S)-butan-2-yl]-3-(2-methylpropyl)-12-propan-2-yl-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/C41H61N7O7/c1-7-26(6)34-38(52)43-29(23-27-14-9-8-10-15-27)40(54)47-20-11-17-31(47)36(50)44-33(25(4)5)41(55)48-21-13-16-30(48)35(49)42-28(22-24(2)3)39(53)46-19-12-18-32(46)37(51)45-34/h8-10,14-15,24-26,28-34H,7,11-13,16-23H2,1-6H3,(H,42,49)(H,43,52)(H,44,50)(H,45,51)/t26-,28-,29-,30-,31-,32-,33?,34-/m0/s1
InChI Key MRHPZOQSYDFOLJ-HALPOPCSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H61N7O7
Molecular Weight 764.00 g/mol
Exact Mass 763.46324731 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[Ile-Phe-Pro-DL-Val-Pro-Leu-Pro]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9252 92.52%
Caco-2 - 0.8418 84.18%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5545 55.45%
OATP2B1 inhibitior + 0.5638 56.38%
OATP1B1 inhibitior + 0.8871 88.71%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8946 89.46%
P-glycoprotein inhibitior + 0.7752 77.52%
P-glycoprotein substrate + 0.7931 79.31%
CYP3A4 substrate + 0.6043 60.43%
CYP2C9 substrate - 0.6180 61.80%
CYP2D6 substrate - 0.7959 79.59%
CYP3A4 inhibition - 0.9019 90.19%
CYP2C9 inhibition - 0.8381 83.81%
CYP2C19 inhibition - 0.7768 77.68%
CYP2D6 inhibition - 0.9104 91.04%
CYP1A2 inhibition - 0.9262 92.62%
CYP2C8 inhibition - 0.7056 70.56%
CYP inhibitory promiscuity - 0.9569 95.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6831 68.31%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9233 92.33%
Skin irritation - 0.7786 77.86%
Skin corrosion - 0.9155 91.55%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6633 66.33%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6354 63.54%
skin sensitisation - 0.9055 90.55%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6130 61.30%
Acute Oral Toxicity (c) III 0.6783 67.83%
Estrogen receptor binding + 0.8017 80.17%
Androgen receptor binding + 0.6678 66.78%
Thyroid receptor binding + 0.5575 55.75%
Glucocorticoid receptor binding + 0.6231 62.31%
Aromatase binding + 0.6271 62.71%
PPAR gamma + 0.7450 74.50%
Honey bee toxicity - 0.8503 85.03%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9089 90.89%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.71% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.55% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 94.80% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.42% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 94.37% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.77% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.40% 82.38%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.36% 96.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.71% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.53% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.25% 95.89%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.14% 92.67%
CHEMBL1902 P62942 FK506-binding protein 1A 86.04% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.04% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.72% 97.25%
CHEMBL3202 P48147 Prolyl endopeptidase 85.51% 90.65%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.36% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.25% 86.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.03% 99.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.11% 93.00%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.93% 91.76%
CHEMBL4616 Q92847 Ghrelin receptor 83.39% 92.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.49% 93.03%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 81.84% 95.48%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.55% 90.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.77% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 80.46% 94.75%

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 163193413
LOTUS LTS0119804
wikiData Q105170573