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cyclo[DL-Asn-Gly-DL-Trp-DL-Leu-DL-Val-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 10ddc884-4338-4442-b25d-c4a8f7434517
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC(C)C)CC2=CNC3=CC=CC=C32)CC(=O)N
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC(C)C)CC2=CNC3=CC=CC=C32)CC(=O)N
InChI InChI=1S/C34H50N8O7/c1-7-19(6)29-34(49)40-25(14-26(35)43)30(45)37-16-27(44)38-24(13-20-15-36-22-11-9-8-10-21(20)22)31(46)39-23(12-17(2)3)32(47)41-28(18(4)5)33(48)42-29/h8-11,15,17-19,23-25,28-29,36H,7,12-14,16H2,1-6H3,(H2,35,43)(H,37,45)(H,38,44)(H,39,46)(H,40,49)(H,41,47)(H,42,48)
InChI Key VWJJKUCKVPIGRH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H50N8O7
Molecular Weight 682.80 g/mol
Exact Mass 682.38024596 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 1.90
Atomic LogP (AlogP) -0.11
H-Bond Acceptor 7
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[DL-Asn-Gly-DL-Trp-DL-Leu-DL-Val-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 + 0.9796 97.96%
Caco-2 - 0.8824 88.24%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.4107 41.07%
OATP2B1 inhibitior + 0.5586 55.86%
OATP1B1 inhibitior + 0.8816 88.16%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.7858 78.58%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9610 96.10%
P-glycoprotein inhibitior + 0.7811 78.11%
P-glycoprotein substrate + 0.8469 84.69%
CYP3A4 substrate + 0.6629 66.29%
CYP2C9 substrate - 0.7980 79.80%
CYP2D6 substrate - 0.8244 82.44%
CYP3A4 inhibition - 0.9237 92.37%
CYP2C9 inhibition - 0.8323 83.23%
CYP2C19 inhibition - 0.8421 84.21%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.7872 78.72%
CYP2C8 inhibition + 0.4688 46.88%
CYP inhibitory promiscuity - 0.8744 87.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6563 65.63%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.7966 79.66%
Skin corrosion - 0.9343 93.43%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3655 36.55%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6341 63.41%
skin sensitisation - 0.8759 87.59%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7359 73.59%
Acute Oral Toxicity (c) III 0.5798 57.98%
Estrogen receptor binding + 0.7753 77.53%
Androgen receptor binding + 0.6381 63.81%
Thyroid receptor binding + 0.6147 61.47%
Glucocorticoid receptor binding + 0.6604 66.04%
Aromatase binding + 0.6426 64.26%
PPAR gamma + 0.7733 77.33%
Honey bee toxicity - 0.7970 79.70%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.3791 37.91%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.38% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.33% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.61% 96.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 95.27% 83.10%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.04% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.64% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.81% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.65% 94.75%
CHEMBL4071 P08311 Cathepsin G 92.51% 94.64%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 91.63% 99.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.54% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.55% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.69% 97.64%
CHEMBL2535 P11166 Glucose transporter 88.86% 98.75%
CHEMBL255 P29275 Adenosine A2b receptor 88.12% 98.59%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.59% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.41% 92.62%
CHEMBL1949 P62937 Cyclophilin A 86.85% 98.57%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.28% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.17% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.02% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.91% 96.47%
CHEMBL2443 P49862 Kallikrein 7 84.10% 94.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.59% 89.62%
CHEMBL2996 Q05655 Protein kinase C delta 81.78% 97.79%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.57% 96.69%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.34% 96.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.24% 85.14%
CHEMBL4208 P20618 Proteasome component C5 81.12% 90.00%

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 163061672
LOTUS LTS0011443
wikiData Q104199845