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cyclo[DL-Asn-DL-Asn-bAla(3-tridecyl(11-Me))-DL-Asn-DL-Tyr-DL-Asn-DL-Gln-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 af527762-3539-4623-9469-a5c3778a2ad4
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 3-[6,12,19,22-tetrakis(2-amino-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H81N13O14/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-45(72)59-35(25-41(54)68)48(75)61-34(23-30-16-18-32(66)19-17-30)47(74)63-37(27-43(56)70)49(76)60-33(20-21-40(53)67)52(79)65-22-12-15-39(65)51(78)64-38(28-44(57)71)50(77)62-36(26-42(55)69)46(73)58-31/h16-19,29,31,33-39,66H,3-15,20-28H2,1-2H3,(H2,53,67)(H2,54,68)(H2,55,69)(H2,56,70)(H2,57,71)(H,58,73)(H,59,72)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)
InChI Key XKKADACNPRYILN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H81N13O14
Molecular Weight 1112.30 g/mol
Exact Mass 1111.60259431 g/mol
Topological Polar Surface Area (TPSA) 460.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -2.56
H-Bond Acceptor 14
H-Bond Donor 13
Rotatable Bonds 25

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[DL-Asn-DL-Asn-bAla(3-tridecyl(11-Me))-DL-Asn-DL-Tyr-DL-Asn-DL-Gln-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 + 0.8433 84.33%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5885 58.85%
OATP2B1 inhibitior - 0.7196 71.96%
OATP1B1 inhibitior + 0.8659 86.59%
OATP1B3 inhibitior + 0.9257 92.57%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9162 91.62%
P-glycoprotein inhibitior + 0.7450 74.50%
P-glycoprotein substrate + 0.8802 88.02%
CYP3A4 substrate + 0.6870 68.70%
CYP2C9 substrate - 0.5981 59.81%
CYP2D6 substrate - 0.7959 79.59%
CYP3A4 inhibition - 0.9316 93.16%
CYP2C9 inhibition - 0.9248 92.48%
CYP2C19 inhibition - 0.8685 86.85%
CYP2D6 inhibition - 0.8885 88.85%
CYP1A2 inhibition - 0.9392 93.92%
CYP2C8 inhibition + 0.6628 66.28%
CYP inhibitory promiscuity - 0.9638 96.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6850 68.50%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8981 89.81%
Skin irritation - 0.7963 79.63%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6558 65.58%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5269 52.69%
skin sensitisation - 0.8832 88.32%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7365 73.65%
Acute Oral Toxicity (c) III 0.6460 64.60%
Estrogen receptor binding + 0.7777 77.77%
Androgen receptor binding + 0.6754 67.54%
Thyroid receptor binding - 0.5248 52.48%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6506 65.06%
PPAR gamma + 0.7133 71.33%
Honey bee toxicity - 0.8760 87.60%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5476 54.76%
Fish aquatic toxicity + 0.8639 86.39%

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 99.32% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.97% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.75% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.14% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.53% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.95% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.48% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.24% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.02% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.93% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.71% 97.64%
CHEMBL3524 P56524 Histone deacetylase 4 92.54% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.33% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.76% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.06% 82.69%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.93% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.42% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 86.49% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 86.15% 97.64%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.48% 95.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 83.05% 94.01%
CHEMBL236 P41143 Delta opioid receptor 82.76% 99.35%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.42% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.38% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 80.95% 97.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.89% 96.47%
CHEMBL217 P14416 Dopamine D2 receptor 80.32% 95.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.08% 95.50%
CHEMBL4616 Q92847 Ghrelin receptor 80.00% 92.00%

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 163084870
LOTUS LTS0159854
wikiData Q104201074