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Cyclo(L-Val-D-Ile-L-Leu-L-Pro-D-Leu)

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 4d9f38a4-2f95-4730-9c7c-d79c5b368784
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6R,9S,12R,15S)-6-butan-2-yl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H49N5O5/c1-9-18(8)23-27(37)30-20(14-16(4)5)28(38)33-12-10-11-21(33)25(35)29-19(13-15(2)3)24(34)31-22(17(6)7)26(36)32-23/h15-23H,9-14H2,1-8H3,(H,29,35)(H,30,37)(H,31,34)(H,32,36)/t18?,19-,20+,21+,22+,23-/m1/s1
InChI Key XPNFTYQQDGDCDD-CYMAKUROSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H49N5O5
Molecular Weight 535.70 g/mol
Exact Mass 535.37336968 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 1.72
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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(3S,6R,9S,12R,15S)-6-butan-2-yl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo(13.3.0)octadecane-2,5,8,11,14-pentone
(3S,6R,9S,12R,15S)-6-butan-2-yl-3,12-bis(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
RefChem:129286
CHEBI:212583

2D Structure

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2D Structure of Cyclo(L-Val-D-Ile-L-Leu-L-Pro-D-Leu)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8820 88.20%
Caco-2 - 0.7898 78.98%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5109 51.09%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8898 88.98%
OATP1B3 inhibitior + 0.9311 93.11%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5949 59.49%
P-glycoprotein inhibitior + 0.6067 60.67%
P-glycoprotein substrate + 0.7250 72.50%
CYP3A4 substrate + 0.5438 54.38%
CYP2C9 substrate - 0.6036 60.36%
CYP2D6 substrate - 0.8307 83.07%
CYP3A4 inhibition - 0.9504 95.04%
CYP2C9 inhibition - 0.8687 86.87%
CYP2C19 inhibition - 0.8706 87.06%
CYP2D6 inhibition - 0.9302 93.02%
CYP1A2 inhibition - 0.9401 94.01%
CYP2C8 inhibition - 0.8886 88.86%
CYP inhibitory promiscuity - 0.9830 98.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6692 66.92%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9387 93.87%
Skin irritation - 0.7800 78.00%
Skin corrosion - 0.9016 90.16%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7300 73.00%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.9067 90.67%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5610 56.10%
Acute Oral Toxicity (c) III 0.6839 68.39%
Estrogen receptor binding + 0.6828 68.28%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.6175 61.75%
Glucocorticoid receptor binding + 0.5660 56.60%
Aromatase binding + 0.5992 59.92%
PPAR gamma + 0.6683 66.83%
Honey bee toxicity - 0.8712 87.12%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7795 77.95%

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 99.41% 98.95%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.55% 96.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.03% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.64% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.08% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 95.15% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.58% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 92.88% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.14% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.51% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 90.97% 97.05%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.73% 99.18%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.26% 94.66%
CHEMBL228 P31645 Serotonin transporter 89.67% 95.51%
CHEMBL321 P14780 Matrix metalloproteinase 9 89.63% 92.12%
CHEMBL2443 P49862 Kallikrein 7 87.95% 94.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.78% 90.24%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.88% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.69% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.37% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.08% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 84.49% 95.62%
CHEMBL4616 Q92847 Ghrelin receptor 84.37% 92.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.34% 94.45%
CHEMBL1978 P11511 Cytochrome P450 19A1 84.22% 91.76%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.95% 88.56%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 83.73% 99.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.53% 94.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 82.41% 96.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.15% 90.93%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 81.75% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.66% 96.47%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.42% 96.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.30% 93.03%
CHEMBL1949 P62937 Cyclophilin A 80.91% 98.57%

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 139587146
LOTUS LTS0171006
wikiData Q77559114