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cyclo[N(Me)Ile-OPhe-Pro-N(Me)Val-ObAla(2R-Me,3S-Bu)-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 0c366078-6ce1-49de-bb80-0163d6ce21c8
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9S,12R,13S,16S,19S)-3-benzyl-6-[(2S)-butan-2-yl]-13-butyl-7,12,17-trimethyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
SMILES (Canonical) CCCCC1C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)N(C(C(=O)O1)C(C)C)C)CC3=CC=CC=C3)C(C)CC)C)C(C)C)C
SMILES (Isomeric) CCCC[C@H]1[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O1)C(C)C)C)CC3=CC=CC=C3)[C@@H](C)CC)C)C(C)C)C
InChI InChI=1S/C40H62N4O8/c1-11-13-21-30-27(8)35(45)41-32(24(3)4)38(48)43(10)34(26(7)12-2)40(50)52-31(23-28-18-15-14-16-19-28)37(47)44-22-17-20-29(44)36(46)42(9)33(25(5)6)39(49)51-30/h14-16,18-19,24-27,29-34H,11-13,17,20-23H2,1-10H3,(H,41,45)/t26-,27+,29-,30-,31-,32-,33-,34-/m0/s1
InChI Key IDAJYCIXGCXTEI-AMIMNYOESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62N4O8
Molecular Weight 726.90 g/mol
Exact Mass 726.45676495 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 4.38
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[N(Me)Ile-OPhe-Pro-N(Me)Val-ObAla(2R-Me,3S-Bu)-Val]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7324 73.24%
Caco-2 - 0.7793 77.93%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4287 42.87%
OATP2B1 inhibitior - 0.5626 56.26%
OATP1B1 inhibitior + 0.8324 83.24%
OATP1B3 inhibitior + 0.9064 90.64%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9404 94.04%
P-glycoprotein inhibitior + 0.8163 81.63%
P-glycoprotein substrate + 0.8293 82.93%
CYP3A4 substrate + 0.6721 67.21%
CYP2C9 substrate - 0.6180 61.80%
CYP2D6 substrate - 0.8067 80.67%
CYP3A4 inhibition - 0.9128 91.28%
CYP2C9 inhibition - 0.8105 81.05%
CYP2C19 inhibition - 0.7431 74.31%
CYP2D6 inhibition - 0.9116 91.16%
CYP1A2 inhibition - 0.8907 89.07%
CYP2C8 inhibition + 0.6112 61.12%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6465 64.65%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9258 92.58%
Skin irritation - 0.8093 80.93%
Skin corrosion - 0.9174 91.74%
Ames mutagenesis - 0.7254 72.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6684 66.84%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6069 60.69%
skin sensitisation - 0.8974 89.74%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6378 63.78%
Acute Oral Toxicity (c) III 0.7525 75.25%
Estrogen receptor binding + 0.7720 77.20%
Androgen receptor binding + 0.7308 73.08%
Thyroid receptor binding + 0.5319 53.19%
Glucocorticoid receptor binding + 0.7123 71.23%
Aromatase binding + 0.5950 59.50%
PPAR gamma + 0.7661 76.61%
Honey bee toxicity - 0.8384 83.84%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9086 90.86%

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 99.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.43% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.58% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.01% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.81% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.06% 97.64%
CHEMBL1978 P11511 Cytochrome P450 19A1 93.58% 91.76%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.15% 82.38%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.86% 96.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.77% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.85% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 90.56% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.02% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.57% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.30% 94.66%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.10% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.17% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.10% 99.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.68% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.87% 97.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.11% 92.67%
CHEMBL255 P29275 Adenosine A2b receptor 82.01% 98.59%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.43% 90.71%
CHEMBL3524 P56524 Histone deacetylase 4 81.43% 92.97%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.01% 95.00%

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 163104391
LOTUS LTS0093698
wikiData Q105111254