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cyclo[Lys-Pro-Pro-Val-Tyr-Pro-Tyr]

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 1a06d883-1f1f-47a9-8143-3ef14cf906e5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,9S,12S,15S,21S,24S,27S)-9-(4-aminobutyl)-12,21-bis[(4-hydroxyphenyl)methyl]-24-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H60N8O9/c1-26(2)37-41(58)48-33(25-28-14-18-30(54)19-15-28)43(60)50-21-5-9-34(50)39(56)47-32(24-27-12-16-29(53)17-13-27)38(55)46-31(8-3-4-20-45)42(59)52-23-7-11-36(52)44(61)51-22-6-10-35(51)40(57)49-37/h12-19,26,31-37,53-54H,3-11,20-25,45H2,1-2H3,(H,46,55)(H,47,56)(H,48,58)(H,49,57)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
InChI Key YWWLXTBSRGKFHI-PEAOEFARSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H60N8O9
Molecular Weight 845.00 g/mol
Exact Mass 844.44832552 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.59
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[Lys-Pro-Pro-Val-Tyr-Pro-Tyr]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8658 86.58%
Caco-2 - 0.8750 87.50%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6441 64.41%
OATP2B1 inhibitior + 0.5590 55.90%
OATP1B1 inhibitior + 0.8936 89.36%
OATP1B3 inhibitior + 0.9469 94.69%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9409 94.09%
P-glycoprotein inhibitior + 0.7636 76.36%
P-glycoprotein substrate + 0.8645 86.45%
CYP3A4 substrate + 0.6281 62.81%
CYP2C9 substrate - 0.8125 81.25%
CYP2D6 substrate - 0.6776 67.76%
CYP3A4 inhibition - 0.7810 78.10%
CYP2C9 inhibition - 0.8534 85.34%
CYP2C19 inhibition - 0.7615 76.15%
CYP2D6 inhibition - 0.9009 90.09%
CYP1A2 inhibition - 0.9705 97.05%
CYP2C8 inhibition + 0.4910 49.10%
CYP inhibitory promiscuity - 0.9332 93.32%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6544 65.44%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9155 91.55%
Skin irritation - 0.7792 77.92%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.6419 64.19%
Human Ether-a-go-go-Related Gene inhibition - 0.4109 41.09%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.9038 90.38%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7444 74.44%
Acute Oral Toxicity (c) III 0.6959 69.59%
Estrogen receptor binding + 0.8069 80.69%
Androgen receptor binding + 0.7503 75.03%
Thyroid receptor binding + 0.5501 55.01%
Glucocorticoid receptor binding - 0.4662 46.62%
Aromatase binding + 0.5717 57.17%
PPAR gamma + 0.7580 75.80%
Honey bee toxicity - 0.8916 89.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8192 81.92%

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 99.61% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.46% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.08% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.82% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.44% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.07% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.85% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.45% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 92.32% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.29% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.31% 90.71%
CHEMBL1978 P11511 Cytochrome P450 19A1 90.43% 91.76%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.38% 85.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.05% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 88.20% 97.05%
CHEMBL226 P30542 Adenosine A1 receptor 87.91% 95.93%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.41% 91.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.28% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.94% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.66% 99.18%
CHEMBL3384 Q16512 Protein kinase N1 85.23% 80.71%
CHEMBL1937 Q92769 Histone deacetylase 2 85.22% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 84.93% 97.79%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.13% 93.40%
CHEMBL4581 P52732 Kinesin-like protein 1 83.82% 93.18%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.33% 90.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.42% 93.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.96% 88.56%
CHEMBL2514 O95665 Neurotensin receptor 2 81.44% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 80.99% 95.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.33% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.22% 97.64%

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 23584276
LOTUS LTS0236262
wikiData Q105367402