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cyclo[DL-Ile-N(Me)Val-Leu-N(Me)Val-OIle-D-N(Me)Val-D-Phe-D-Phe-DL-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 b89e783e-db01-4a74-9f5f-b084ad317b32
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6R,9R,12S,15S,18S,21S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-10,16,22-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)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4)C(C)C)C)C(C)CC)C(C)C)C)CC(C)C)C(C)C)C
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)N([C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCCC2C(=O)NC(C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)C(C)C)C)CC(C)C)C(C)C)C)[C@@H](C)CC)CC3=CC=CC=C3)CC4=CC=CC=C4)C(C)C)C
InChI InChI=1S/C59H90N8O10/c1-16-38(11)46-57(74)64(13)47(35(5)6)54(71)62-43(31-34(3)4)55(72)66(15)49(37(9)10)59(76)77-50(39(12)17-2)58(75)65(14)48(36(7)8)53(70)60-42(32-40-25-20-18-21-26-40)51(68)61-44(33-41-27-22-19-23-28-41)56(73)67-30-24-29-45(67)52(69)63-46/h18-23,25-28,34-39,42-50H,16-17,24,29-33H2,1-15H3,(H,60,70)(H,61,68)(H,62,71)(H,63,69)/t38-,39-,42+,43-,44+,45?,46?,47-,48+,49-,50-/m0/s1
InChI Key KFNVGPOWEXOFON-RQGMIZERSA-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-Ile-N(Me)Val-Leu-N(Me)Val-OIle-D-N(Me)Val-D-Phe-D-Phe-DL-Pro]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4729 47.29%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4000 40.00%
OATP2B1 inhibitior - 0.7064 70.64%
OATP1B1 inhibitior + 0.8546 85.46%
OATP1B3 inhibitior + 0.9190 91.90%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8953 89.53%
P-glycoprotein inhibitior + 0.7630 76.30%
P-glycoprotein substrate + 0.8425 84.25%
CYP3A4 substrate + 0.6760 67.60%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.8144 81.44%
CYP3A4 inhibition + 0.6076 60.76%
CYP2C9 inhibition - 0.6460 64.60%
CYP2C19 inhibition - 0.7277 72.77%
CYP2D6 inhibition - 0.8802 88.02%
CYP1A2 inhibition - 0.9154 91.54%
CYP2C8 inhibition + 0.4820 48.20%
CYP inhibitory promiscuity - 0.9002 90.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6403 64.03%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.7962 79.62%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7068 70.68%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6552 65.52%
skin sensitisation - 0.9012 90.12%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5793 57.93%
Acute Oral Toxicity (c) III 0.6927 69.27%
Estrogen receptor binding + 0.7997 79.97%
Androgen receptor binding + 0.7219 72.19%
Thyroid receptor binding + 0.6191 61.91%
Glucocorticoid receptor binding + 0.7269 72.69%
Aromatase binding + 0.5803 58.03%
PPAR gamma + 0.8094 80.94%
Honey bee toxicity - 0.7909 79.09%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9761 97.61%

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 99.74% 98.95%
CHEMBL333 P08253 Matrix metalloproteinase-2 98.22% 96.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.86% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.29% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.82% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.87% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.12% 90.08%
CHEMBL3524 P56524 Histone deacetylase 4 90.76% 92.97%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.50% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.95% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.82% 99.18%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.97% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.74% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 86.07% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.75% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 85.73% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.34% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.11% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.44% 93.00%
CHEMBL1949 P62937 Cyclophilin A 83.30% 98.57%
CHEMBL3837 P07711 Cathepsin L 82.62% 96.61%
CHEMBL4616 Q92847 Ghrelin receptor 82.33% 92.00%
CHEMBL3401 O75469 Pregnane X receptor 81.60% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.47% 96.47%
CHEMBL1978 P11511 Cytochrome P450 19A1 81.11% 91.76%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.28% 95.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.00% 94.66%

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 101613788
LOTUS LTS0063271
wikiData Q105140493