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cyclo[N(Me)Asp(3-Me)-OIle-D-N(Me)Val-D-Phe-D-N(Me)Phe-DL-Pro-DL-Ile-N(Me)Val-Leu]

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 12607725-59d5-4194-a2bb-63c6b5ac762b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[(3R,6R,9R,12S,15S,18S,21S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontan-15-yl]propanoic acid
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(=O)O)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(=O)O)C)CC(C)C)C(C)C)C)[C@@H](C)CC)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C
InChI InChI=1S/C60H90N8O12/c1-16-37(9)46-57(75)65(13)47(35(5)6)52(70)61-42(31-34(3)4)55(73)67(15)49(39(11)59(77)78)60(79)80-50(38(10)17-2)58(76)66(14)48(36(7)8)53(71)62-43(32-40-25-20-18-21-26-40)54(72)64(12)45(33-41-27-22-19-23-28-41)56(74)68-30-24-29-44(68)51(69)63-46/h18-23,25-28,34-39,42-50H,16-17,24,29-33H2,1-15H3,(H,61,70)(H,62,71)(H,63,69)(H,77,78)/t37-,38-,39?,42-,43+,44?,45+,46?,47-,48+,49-,50-/m0/s1
InChI Key WFMMEKWOUYWKQG-QMPMWBADSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C60H90N8O12
Molecular Weight 1115.40 g/mol
Exact Mass 1114.66782034 g/mol
Topological Polar Surface Area (TPSA) 252.00 Ų
XlogP 8.10
Atomic LogP (AlogP) 4.32
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[N(Me)Asp(3-Me)-OIle-D-N(Me)Val-D-Phe-D-N(Me)Phe-DL-Pro-DL-Ile-N(Me)Val-Leu]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6102 61.02%
Caco-2 - 0.8619 86.19%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4156 41.56%
OATP2B1 inhibitior - 0.7076 70.76%
OATP1B1 inhibitior + 0.8095 80.95%
OATP1B3 inhibitior + 0.9064 90.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8372 83.72%
P-glycoprotein inhibitior + 0.7581 75.81%
P-glycoprotein substrate + 0.8440 84.40%
CYP3A4 substrate + 0.6978 69.78%
CYP2C9 substrate - 0.5827 58.27%
CYP2D6 substrate - 0.8496 84.96%
CYP3A4 inhibition + 0.5270 52.70%
CYP2C9 inhibition - 0.7101 71.01%
CYP2C19 inhibition - 0.7473 74.73%
CYP2D6 inhibition - 0.8574 85.74%
CYP1A2 inhibition - 0.9499 94.99%
CYP2C8 inhibition + 0.5975 59.75%
CYP inhibitory promiscuity - 0.9105 91.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6500 65.00%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.7966 79.66%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6580 65.80%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.9007 90.07%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7736 77.36%
Acute Oral Toxicity (c) III 0.6979 69.79%
Estrogen receptor binding + 0.7980 79.80%
Androgen receptor binding + 0.7329 73.29%
Thyroid receptor binding + 0.6212 62.12%
Glucocorticoid receptor binding + 0.7297 72.97%
Aromatase binding + 0.5896 58.96%
PPAR gamma + 0.8145 81.45%
Honey bee toxicity - 0.8057 80.57%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9795 97.95%

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 98.33% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.47% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.87% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.53% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.47% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.82% 82.38%
CHEMBL221 P23219 Cyclooxygenase-1 92.34% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.79% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.08% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.15% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.81% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.42% 86.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.08% 95.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.06% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.21% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.41% 90.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.04% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.55% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.96% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.58% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 80.54% 97.05%

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 101613786
LOTUS LTS0054394
wikiData Q105304057