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cyclo[DL-Leu-DL-N(Me)Val-DL-OxiIle-DL-N(Me)Val-DL-Phe-DL-N(Me)Phe-DL-Pro-DL-xiIle-DL-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 89825fe5-121e-491e-b4c4-33c9fd5b94ea
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3,6-dibenzyl-12,24-di(butan-2-yl)-4,10,16-trimethyl-18-(2-methylpropyl)-9,15,21-tri(propan-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)NC(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
SMILES (Isomeric) CCC(C)C1C(=O)NC(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
InChI InChI=1S/C59H90N8O10/c1-16-38(11)47-53(70)62-46(35(5)6)52(69)60-42(31-34(3)4)56(73)66(15)49(37(9)10)59(76)77-50(39(12)17-2)58(75)65(14)48(36(7)8)54(71)61-43(32-40-25-20-18-21-26-40)55(72)64(13)45(33-41-27-22-19-23-28-41)57(74)67-30-24-29-44(67)51(68)63-47/h18-23,25-28,34-39,42-50H,16-17,24,29-33H2,1-15H3,(H,60,69)(H,61,71)(H,62,70)(H,63,68)
InChI Key QNUNLUGOYVFWOP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H90N8O10
Molecular Weight 1071.40 g/mol
Exact Mass 1070.67799110 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 9.20
Atomic LogP (AlogP) 4.91
H-Bond Acceptor 10
H-Bond Donor 4
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-DL-OxiIle-DL-N(Me)Val-DL-Phe-DL-N(Me)Phe-DL-Pro-DL-xiIle-DL-Val]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6455 64.55%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4713 47.13%
OATP2B1 inhibitior - 0.7074 70.74%
OATP1B1 inhibitior + 0.8353 83.53%
OATP1B3 inhibitior + 0.9160 91.60%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8964 89.64%
P-glycoprotein inhibitior + 0.7628 76.28%
P-glycoprotein substrate + 0.8553 85.53%
CYP3A4 substrate + 0.6951 69.51%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.8144 81.44%
CYP3A4 inhibition + 0.6235 62.35%
CYP2C9 inhibition - 0.6914 69.14%
CYP2C19 inhibition - 0.7333 73.33%
CYP2D6 inhibition - 0.8718 87.18%
CYP1A2 inhibition - 0.9293 92.93%
CYP2C8 inhibition + 0.5853 58.53%
CYP inhibitory promiscuity - 0.9150 91.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6551 65.51%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.7909 79.09%
Skin corrosion - 0.9288 92.88%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7028 70.28%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6479 64.79%
skin sensitisation - 0.9003 90.03%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7199 71.99%
Acute Oral Toxicity (c) III 0.7035 70.35%
Estrogen receptor binding + 0.8011 80.11%
Androgen receptor binding + 0.7281 72.81%
Thyroid receptor binding + 0.6137 61.37%
Glucocorticoid receptor binding + 0.7219 72.19%
Aromatase binding + 0.5835 58.35%
PPAR gamma + 0.8078 80.78%
Honey bee toxicity - 0.7658 76.58%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9873 98.73%

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 99.79% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.69% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.05% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.62% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.19% 85.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.69% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.29% 97.64%
CHEMBL3524 P56524 Histone deacetylase 4 92.17% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.01% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.61% 97.25%
CHEMBL1949 P62937 Cyclophilin A 89.69% 98.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.00% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.00% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.94% 95.89%
CHEMBL1978 P11511 Cytochrome P450 19A1 87.48% 91.76%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.66% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.64% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.11% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.08% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.96% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.91% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 84.27% 90.17%
CHEMBL1902 P62942 FK506-binding protein 1A 83.90% 97.05%
CHEMBL4616 Q92847 Ghrelin receptor 82.25% 92.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.11% 96.37%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.08% 99.23%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.38% 92.67%

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 10396352
LOTUS LTS0152652
wikiData Q105224663