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cyclo[Gly-Pro-Thr-D-aIle-nTrp-D-Pro-bAla(2S-Bn)]

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 1330602c-3b69-470e-a39b-3addea488810
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (6S,10R,16S,19R,22S,25S)-6-benzyl-19-[(2S)-butan-2-yl]-22-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-yl)-1,4,8,14,17,20,23-heptazatricyclo[23.3.0.010,14]octacosane-2,5,9,15,18,21,24-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H54N8O8/c1-4-24(2)34-40(56)48-36(29-22-43-30-15-9-8-14-28(29)30)42(58)50-19-11-16-31(50)38(54)44-21-27(20-26-12-6-5-7-13-26)37(53)45-23-33(52)49-18-10-17-32(49)39(55)47-35(25(3)51)41(57)46-34/h5-9,12-15,22,24-25,27,31-32,34-36,43,51H,4,10-11,16-21,23H2,1-3H3,(H,44,54)(H,45,53)(H,46,57)(H,47,55)(H,48,56)/t24-,25+,27-,31+,32-,34+,35-,36-/m0/s1
InChI Key NZBCNLIXGSIQLY-HTTNYVIXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H54N8O8
Molecular Weight 798.90 g/mol
Exact Mass 798.40646071 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 0.81
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[Gly-Pro-Thr-D-aIle-nTrp-D-Pro-bAla(2S-Bn)]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9104 91.04%
Caco-2 - 0.8832 88.32%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7038 70.38%
OATP2B1 inhibitior + 0.5511 55.11%
OATP1B1 inhibitior + 0.8326 83.26%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.8868 88.68%
OCT2 inhibitior - 0.7787 77.87%
BSEP inhibitior + 0.9782 97.82%
P-glycoprotein inhibitior + 0.7761 77.61%
P-glycoprotein substrate + 0.8212 82.12%
CYP3A4 substrate + 0.7156 71.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7769 77.69%
CYP3A4 inhibition - 0.7946 79.46%
CYP2C9 inhibition - 0.7681 76.81%
CYP2C19 inhibition - 0.8128 81.28%
CYP2D6 inhibition - 0.8891 88.91%
CYP1A2 inhibition - 0.8977 89.77%
CYP2C8 inhibition + 0.6080 60.80%
CYP inhibitory promiscuity - 0.7085 70.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6510 65.10%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9250 92.50%
Skin irritation - 0.8030 80.30%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6540 65.40%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5449 54.49%
skin sensitisation - 0.9108 91.08%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8197 81.97%
Acute Oral Toxicity (c) III 0.5687 56.87%
Estrogen receptor binding + 0.8221 82.21%
Androgen receptor binding + 0.7024 70.24%
Thyroid receptor binding + 0.6042 60.42%
Glucocorticoid receptor binding + 0.6524 65.24%
Aromatase binding + 0.5829 58.29%
PPAR gamma + 0.7884 78.84%
Honey bee toxicity - 0.7626 76.26%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8251 82.51%

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 99.87% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.15% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.15% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.55% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.72% 91.11%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 94.56% 92.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.54% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.46% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.52% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.86% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.85% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.80% 99.18%
CHEMBL3524 P56524 Histone deacetylase 4 91.03% 92.97%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.59% 88.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.22% 93.03%
CHEMBL1902 P62942 FK506-binding protein 1A 90.09% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.69% 89.00%
CHEMBL228 P31645 Serotonin transporter 87.62% 95.51%
CHEMBL4071 P08311 Cathepsin G 87.12% 94.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.70% 97.09%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.66% 90.71%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.03% 92.12%
CHEMBL255 P29275 Adenosine A2b receptor 83.25% 98.59%
CHEMBL4208 P20618 Proteasome component C5 82.48% 90.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.08% 95.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.37% 94.66%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.98% 82.38%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.24% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.06% 92.62%
CHEMBL3202 P48147 Prolyl endopeptidase 80.02% 90.65%

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 163105319
LOTUS LTS0008360
wikiData Q105187812