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cyclo[DL-Leu-DL-N(Me)Val(3,4-dehydro)-DL-OxiIle-DL-N(Me)Val-DL-Phe-DL-N(Me)Phe-DL-Pro-DL-xiIle-DL-N(Me)Val]

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 82656859-23f9-400d-89be-68c953304aba
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3,6-dibenzyl-12,24-di(butan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-15-prop-1-en-2-yl-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
SMILES (Canonical) CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)CC)C(=C)C)C)CC(C)C)C(C)C)C
SMILES (Isomeric) CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)CC)C(=C)C)C)CC(C)C)C(C)C)C
InChI InChI=1S/C60H90N8O10/c1-17-39(11)47-58(75)65(14)48(36(5)6)53(70)61-43(32-35(3)4)56(73)67(16)50(38(9)10)60(77)78-51(40(12)18-2)59(76)66(15)49(37(7)8)54(71)62-44(33-41-26-21-19-22-27-41)55(72)64(13)46(34-42-28-23-20-24-29-42)57(74)68-31-25-30-45(68)52(69)63-47/h19-24,26-29,35-37,39-40,43-51H,9,17-18,25,30-34H2,1-8,10-16H3,(H,61,70)(H,62,71)(H,63,69)
InChI Key GDAPDECASVYHJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H90N8O10
Molecular Weight 1083.40 g/mol
Exact Mass 1082.67799110 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 9.50
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[DL-Leu-DL-N(Me)Val(3,4-dehydro)-DL-OxiIle-DL-N(Me)Val-DL-Phe-DL-N(Me)Phe-DL-Pro-DL-xiIle-DL-N(Me)Val]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9021 90.21%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4251 42.51%
OATP2B1 inhibitior - 0.7104 71.04%
OATP1B1 inhibitior + 0.8329 83.29%
OATP1B3 inhibitior + 0.9146 91.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9456 94.56%
P-glycoprotein inhibitior + 0.7582 75.82%
P-glycoprotein substrate + 0.8466 84.66%
CYP3A4 substrate + 0.7044 70.44%
CYP2C9 substrate - 0.6124 61.24%
CYP2D6 substrate - 0.8248 82.48%
CYP3A4 inhibition + 0.7879 78.79%
CYP2C9 inhibition - 0.6511 65.11%
CYP2C19 inhibition - 0.6550 65.50%
CYP2D6 inhibition - 0.8345 83.45%
CYP1A2 inhibition - 0.8117 81.17%
CYP2C8 inhibition + 0.6210 62.10%
CYP inhibitory promiscuity - 0.7906 79.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5632 56.32%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.7631 76.31%
Skin corrosion - 0.9200 92.00%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6955 69.55%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6161 61.61%
skin sensitisation - 0.8722 87.22%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5950 59.50%
Acute Oral Toxicity (c) III 0.6753 67.53%
Estrogen receptor binding + 0.7939 79.39%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding + 0.6357 63.57%
Glucocorticoid receptor binding + 0.7163 71.63%
Aromatase binding + 0.6012 60.12%
PPAR gamma + 0.8085 80.85%
Honey bee toxicity - 0.7420 74.20%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9974 99.74%

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 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.54% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.08% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.06% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 94.74% 92.97%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.20% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.29% 97.64%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.44% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.29% 82.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.28% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.91% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.26% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.51% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.88% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.12% 93.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.58% 95.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.33% 98.33%
CHEMBL1902 P62942 FK506-binding protein 1A 85.18% 97.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.11% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.99% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.65% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.49% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 81.24% 90.17%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.03% 99.18%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.05% 96.37%

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 10351189
LOTUS LTS0090958
wikiData Q105006623