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cyclo[DL-Ile-D-N(Me)Val-D-Leu-D-N(Me)Val-OxiIle-D-N(Me)Val-DL-Phe-N(Me)Phe-Pro]

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 b1dd3aff-aa7f-44d0-877e-17f9c35c4a5a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,9R,12S,15R,18R,21R,27S)-3,6-dibenzyl-12-butan-2-yl-24-[(2S)-butan-2-yl]-4,10,16,22-tetramethyl-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)
SMILES (Isomeric)
InChI InChI=1S/C60H92N8O10/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/h19-24,26-29,35-40,43-51H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t39-,40?,43+,44?,45-,46-,47?,48+,49+,50+,51-/m0/s1
InChI Key AWEWXWTYLIFPQT-IYZFFQQPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C60H92N8O10
Molecular Weight 1085.40 g/mol
Exact Mass 1084.69364116 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 9.40
Atomic LogP (AlogP) 5.26
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-Ile-D-N(Me)Val-D-Leu-D-N(Me)Val-OxiIle-D-N(Me)Val-DL-Phe-N(Me)Phe-Pro]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8020 80.20%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4694 46.94%
OATP2B1 inhibitior - 0.7071 70.71%
OATP1B1 inhibitior + 0.8371 83.71%
OATP1B3 inhibitior + 0.9156 91.56%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9098 90.98%
P-glycoprotein inhibitior + 0.7649 76.49%
P-glycoprotein substrate + 0.8520 85.20%
CYP3A4 substrate + 0.6858 68.58%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.8144 81.44%
CYP3A4 inhibition + 0.5996 59.96%
CYP2C9 inhibition - 0.6613 66.13%
CYP2C19 inhibition - 0.6509 65.09%
CYP2D6 inhibition - 0.8530 85.30%
CYP1A2 inhibition - 0.9326 93.26%
CYP2C8 inhibition + 0.5468 54.68%
CYP inhibitory promiscuity - 0.8421 84.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6505 65.05%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.7969 79.69%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7113 71.13%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6552 65.52%
skin sensitisation - 0.9064 90.64%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6183 61.83%
Acute Oral Toxicity (c) III 0.7057 70.57%
Estrogen receptor binding + 0.7994 79.94%
Androgen receptor binding + 0.7298 72.98%
Thyroid receptor binding + 0.6142 61.42%
Glucocorticoid receptor binding + 0.7393 73.93%
Aromatase binding + 0.5834 58.34%
PPAR gamma + 0.8056 80.56%
Honey bee toxicity - 0.7867 78.67%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9859 98.59%

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 99.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.13% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.62% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.69% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.19% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.26% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.77% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.70% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 91.31% 92.97%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.09% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.83% 90.08%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.95% 99.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.00% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.54% 97.14%
CHEMBL1949 P62937 Cyclophilin A 85.46% 98.57%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.40% 93.03%
CHEMBL1978 P11511 Cytochrome P450 19A1 85.00% 91.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.96% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 84.95% 90.17%
CHEMBL1902 P62942 FK506-binding protein 1A 84.75% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.23% 97.09%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.70% 95.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.23% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.27% 99.23%
CHEMBL4616 Q92847 Ghrelin receptor 80.78% 92.00%

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 101613787
LOTUS LTS0163306
wikiData Q104920009