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cyclo[DL-Leu-DL-aThr-Pro-D-xiIle-DL-Pro-D-Tyr-D-Val-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 3f39d850-1575-40cd-a52f-de45c53d40e0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3R,6S,18S,24R,27R)-3-butan-2-yl-12-[(1S)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H68N8O10/c1-8-26(6)36-44(62)52-20-10-13-33(52)41(59)47-31(23-28-15-17-29(55)18-16-28)39(57)48-35(25(4)5)43(61)51-19-9-12-32(51)40(58)46-30(22-24(2)3)38(56)50-37(27(7)54)45(63)53-21-11-14-34(53)42(60)49-36/h15-18,24-27,30-37,54-55H,8-14,19-23H2,1-7H3,(H,46,58)(H,47,59)(H,48,57)(H,49,60)(H,50,56)/t26?,27-,30?,31+,32-,33?,34-,35+,36+,37?/m0/s1
InChI Key YVSIOENGTZVKQG-BGDDZQDRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H68N8O10
Molecular Weight 881.10 g/mol
Exact Mass 880.50584040 g/mol
Topological Polar Surface Area (TPSA) 247.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 0.47
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[DL-Leu-DL-aThr-Pro-D-xiIle-DL-Pro-D-Tyr-D-Val-Pro]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8556 85.56%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7317 73.17%
OATP2B1 inhibitior - 0.5745 57.45%
OATP1B1 inhibitior + 0.8442 84.42%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7544 75.44%
P-glycoprotein inhibitior + 0.7406 74.06%
P-glycoprotein substrate + 0.8500 85.00%
CYP3A4 substrate + 0.6362 63.62%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7487 74.87%
CYP3A4 inhibition - 0.8860 88.60%
CYP2C9 inhibition - 0.9333 93.33%
CYP2C19 inhibition - 0.9186 91.86%
CYP2D6 inhibition - 0.8771 87.71%
CYP1A2 inhibition - 0.9349 93.49%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9658 96.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6420 64.20%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9093 90.93%
Skin irritation - 0.7868 78.68%
Skin corrosion - 0.9269 92.69%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5659 56.59%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6193 61.93%
Acute Oral Toxicity (c) III 0.6653 66.53%
Estrogen receptor binding + 0.8038 80.38%
Androgen receptor binding + 0.6924 69.24%
Thyroid receptor binding + 0.5412 54.12%
Glucocorticoid receptor binding + 0.5848 58.48%
Aromatase binding + 0.5980 59.80%
PPAR gamma + 0.7652 76.52%
Honey bee toxicity - 0.8469 84.69%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8095 80.95%

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 99.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.42% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.77% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.63% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 96.54% 90.93%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.26% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.13% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.55% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.80% 97.25%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 92.76% 96.69%
CHEMBL1937 Q92769 Histone deacetylase 2 92.45% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.97% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.56% 90.71%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 89.46% 99.09%
CHEMBL1902 P62942 FK506-binding protein 1A 89.16% 97.05%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.44% 97.64%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.14% 99.18%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.10% 91.11%
CHEMBL4616 Q92847 Ghrelin receptor 87.09% 92.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.48% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 86.01% 92.97%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.37% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 84.63% 97.64%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.56% 93.40%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.55% 92.88%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 81.76% 94.36%
CHEMBL301 P24941 Cyclin-dependent kinase 2 81.52% 91.23%
CHEMBL4208 P20618 Proteasome component C5 80.85% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.22% 97.14%

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 101927058
LOTUS LTS0037558
wikiData Q105365906