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cyclo[Gly-Pro-aIle-D-aIle-aIle-Gly-Tyr]

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 74b3a993-ea42-487c-8dbf-38606c7cfaf5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (6S,12S,15R,18S,21S)-12,18-bis[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H55N7O8/c1-7-20(4)29-34(49)37-18-27(45)39-25(17-23-12-14-24(44)15-13-23)32(47)38-19-28(46)43-16-10-11-26(43)33(48)40-30(21(5)8-2)35(50)42-31(22(6)9-3)36(51)41-29/h12-15,20-22,25-26,29-31,44H,7-11,16-19H2,1-6H3,(H,37,49)(H,38,47)(H,39,45)(H,40,48)(H,41,51)(H,42,50)/t20-,21-,22+,25+,26+,29+,30+,31-/m1/s1
InChI Key NSEYCUULGSQSEC-ZSYLHNCDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H55N7O8
Molecular Weight 713.90 g/mol
Exact Mass 713.41121174 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 0.25
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[Gly-Pro-aIle-D-aIle-aIle-Gly-Tyr]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9155 91.55%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7069 70.69%
OATP2B1 inhibitior - 0.5763 57.63%
OATP1B1 inhibitior + 0.8435 84.35%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9487 94.87%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.8602 86.02%
CYP3A4 substrate + 0.6381 63.81%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.8622 86.22%
CYP2C9 inhibition - 0.9176 91.76%
CYP2C19 inhibition - 0.8321 83.21%
CYP2D6 inhibition - 0.8874 88.74%
CYP1A2 inhibition - 0.9615 96.15%
CYP2C8 inhibition + 0.5108 51.08%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6606 66.06%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9214 92.14%
Skin irritation - 0.7872 78.72%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4703 47.03%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5145 51.45%
skin sensitisation - 0.9101 91.01%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5705 57.05%
Acute Oral Toxicity (c) III 0.6328 63.28%
Estrogen receptor binding + 0.7832 78.32%
Androgen receptor binding + 0.6937 69.37%
Thyroid receptor binding + 0.5247 52.47%
Glucocorticoid receptor binding + 0.6076 60.76%
Aromatase binding + 0.6567 65.67%
PPAR gamma + 0.7439 74.39%
Honey bee toxicity - 0.8469 84.69%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.6475 64.75%

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 99.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.22% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.92% 90.08%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 94.87% 96.69%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 94.70% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.56% 95.89%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 93.91% 99.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.28% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.25% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.43% 82.38%
CHEMBL4616 Q92847 Ghrelin receptor 90.28% 92.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.39% 97.25%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.88% 99.18%
CHEMBL3524 P56524 Histone deacetylase 4 88.67% 92.97%
CHEMBL226 P30542 Adenosine A1 receptor 88.36% 95.93%
CHEMBL217 P14416 Dopamine D2 receptor 88.22% 95.62%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.12% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.94% 91.11%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 86.49% 94.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.19% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.16% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 85.29% 97.05%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.05% 88.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.71% 100.00%
CHEMBL4071 P08311 Cathepsin G 83.57% 94.64%
CHEMBL2535 P11166 Glucose transporter 81.49% 98.75%
CHEMBL4208 P20618 Proteasome component C5 81.14% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 80.77% 98.59%
CHEMBL206 P03372 Estrogen receptor alpha 80.71% 97.64%
CHEMBL1937 Q92769 Histone deacetylase 2 80.65% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.64% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.62% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.20% 93.40%

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.
Pseudostellaria heterophylla

Cross-Links

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PubChem 163105268
LOTUS LTS0202251
wikiData Q105184989