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cyclo[D-Cys(1)-D-Cys(1)-D-Val-Leu-D-aIle]

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 1ee267d6-4b0a-48a6-a05b-d0f8b64670db
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (1S,4R,7S,10R,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
SMILES (Canonical) CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)NC2=O
SMILES (Isomeric) CC[C@H](C)[C@@H]1C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)C(C)C)NC2=O
InChI InChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)/t13-,14-,15+,16+,17+,18+/m0/s1
InChI Key RNCGDQLZIATDOU-DWMDIXPDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H39N5O5S2
Molecular Weight 529.70 g/mol
Exact Mass 529.23926171 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.57
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[D-Cys(1)-D-Cys(1)-D-Val-Leu-D-aIle]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9456 94.56%
Caco-2 - 0.7958 79.58%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.4955 49.55%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.9101 91.01%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6123 61.23%
P-glycoprotein inhibitior + 0.5791 57.91%
P-glycoprotein substrate + 0.6777 67.77%
CYP3A4 substrate - 0.5145 51.45%
CYP2C9 substrate - 0.5973 59.73%
CYP2D6 substrate - 0.8605 86.05%
CYP3A4 inhibition - 0.6249 62.49%
CYP2C9 inhibition - 0.8063 80.63%
CYP2C19 inhibition - 0.6989 69.89%
CYP2D6 inhibition - 0.8888 88.88%
CYP1A2 inhibition - 0.7904 79.04%
CYP2C8 inhibition - 0.8970 89.70%
CYP inhibitory promiscuity - 0.9644 96.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.6592 65.92%
Eye corrosion - 0.9776 97.76%
Eye irritation - 0.9263 92.63%
Skin irritation - 0.7610 76.10%
Skin corrosion - 0.9165 91.65%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4309 43.09%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6042 60.42%
skin sensitisation - 0.8558 85.58%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6284 62.84%
Nephrotoxicity - 0.5671 56.71%
Acute Oral Toxicity (c) III 0.6005 60.05%
Estrogen receptor binding + 0.7409 74.09%
Androgen receptor binding + 0.5482 54.82%
Thyroid receptor binding + 0.6609 66.09%
Glucocorticoid receptor binding + 0.6381 63.81%
Aromatase binding + 0.6200 62.00%
PPAR gamma + 0.7423 74.23%
Honey bee toxicity - 0.7386 73.86%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8426 84.26%

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 97.26% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 96.83% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.55% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.01% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.56% 90.08%
CHEMBL1949 P62937 Cyclophilin A 88.62% 98.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.67% 97.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.14% 97.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.47% 96.47%
CHEMBL220 P22303 Acetylcholinesterase 85.94% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 85.92% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.89% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.73% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.30% 88.56%
CHEMBL4072 P07858 Cathepsin B 84.51% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.14% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 82.82% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.67% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.40% 95.71%
CHEMBL1801 P00747 Plasminogen 81.97% 92.44%
CHEMBL2443 P49862 Kallikrein 7 81.69% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.31% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 81.06% 98.59%
CHEMBL2996 Q05655 Protein kinase C delta 81.04% 97.79%
CHEMBL4616 Q92847 Ghrelin receptor 80.46% 92.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.44% 96.90%

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 163012953
LOTUS LTS0014850
wikiData Q105241227