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cyclo[DL-N(Me)Leu-DL-Leu-DL-N(Me)Val-DL-OVal-DL-N(Me)Val-DL-Phe-DL-N(Me)Phe(b-OH)-DL-Pro-DL-xiIle]

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 ac510257-9a58-4033-91a3-105d47a7ee87
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 6-benzyl-24-butan-2-yl-3-[hydroxy(phenyl)methyl]-4,10,16,22-tetramethyl-18,21-bis(2-methylpropyl)-9,12,15-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)N(C(C(=O)N2CCCC2C(=O)N1)C(C3=CC=CC=C3)O)C)CC4=CC=CC=C4)C(C)C)C)C(C)C)C(C)C)C)CC(C)C)CC(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)C(C3=CC=CC=C3)O)C)CC4=CC=CC=C4)C(C)C)C)C(C)C)C(C)C)C)CC(C)C)CC(C)C)C
InChI InChI=1S/C60H92N8O11/c1-17-39(12)46-57(75)64(13)45(32-35(4)5)53(71)61-42(31-34(2)3)55(73)66(15)48(37(8)9)60(78)79-51(38(10)11)59(77)65(14)47(36(6)7)54(72)62-43(33-40-25-20-18-21-26-40)56(74)67(16)49(50(69)41-27-22-19-23-28-41)58(76)68-30-24-29-44(68)52(70)63-46/h18-23,25-28,34-39,42-51,69H,17,24,29-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)
InChI Key WOLXHWJXSQBTRO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H92N8O11
Molecular Weight 1101.40 g/mol
Exact Mass 1100.68855578 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 8.80
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 11
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-N(Me)Leu-DL-Leu-DL-N(Me)Val-DL-OVal-DL-N(Me)Val-DL-Phe-DL-N(Me)Phe(b-OH)-DL-Pro-DL-xiIle]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5436 54.36%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.3728 37.28%
OATP2B1 inhibitior - 0.5727 57.27%
OATP1B1 inhibitior + 0.8264 82.64%
OATP1B3 inhibitior + 0.9090 90.90%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8479 84.79%
P-glycoprotein inhibitior + 0.7543 75.43%
P-glycoprotein substrate + 0.8669 86.69%
CYP3A4 substrate + 0.7022 70.22%
CYP2C9 substrate - 0.8105 81.05%
CYP2D6 substrate - 0.7878 78.78%
CYP3A4 inhibition - 0.5982 59.82%
CYP2C9 inhibition - 0.7903 79.03%
CYP2C19 inhibition - 0.8260 82.60%
CYP2D6 inhibition - 0.8874 88.74%
CYP1A2 inhibition - 0.9410 94.10%
CYP2C8 inhibition + 0.5885 58.85%
CYP inhibitory promiscuity - 0.9376 93.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6233 62.33%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7925 79.25%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4006 40.06%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6356 63.56%
skin sensitisation - 0.9012 90.12%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8267 82.67%
Acute Oral Toxicity (c) III 0.7165 71.65%
Estrogen receptor binding + 0.7796 77.96%
Androgen receptor binding + 0.7284 72.84%
Thyroid receptor binding + 0.6243 62.43%
Glucocorticoid receptor binding + 0.7325 73.25%
Aromatase binding + 0.5246 52.46%
PPAR gamma + 0.8032 80.32%
Honey bee toxicity - 0.7544 75.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9580 95.80%

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 99.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.03% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.18% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.77% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.18% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.67% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.49% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.01% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 91.55% 92.97%
CHEMBL221 P23219 Cyclooxygenase-1 91.42% 90.17%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.94% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.33% 90.08%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.24% 99.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.50% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.33% 95.89%
CHEMBL1949 P62937 Cyclophilin A 88.14% 98.57%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.29% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.00% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.75% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.12% 89.00%
CHEMBL1978 P11511 Cytochrome P450 19A1 84.63% 91.76%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.56% 93.56%
CHEMBL1902 P62942 FK506-binding protein 1A 82.98% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.80% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.48% 91.11%
CHEMBL4208 P20618 Proteasome component C5 80.98% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 80.86% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.36% 97.14%

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 139587294
LOTUS LTS0214205
wikiData Q77562242