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cyclo[Ala(indol-2-yl)(indol-2-yl)-Pro-Ile-Ser-Phe-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 560d59f2-9109-4a7a-8eb6-9973d3203aea
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-21-[(2S)-butan-2-yl]-18-(hydroxymethyl)-3-(1H-indol-2-ylmethyl)-12-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H58N8O8/c1-5-26(4)37-42(58)48-33(24-53)39(55)46-31(21-27-13-7-6-8-14-27)38(54)49-36(25(2)3)44(60)52-20-12-17-34(52)40(56)47-32(23-29-22-28-15-9-10-16-30(28)45-29)43(59)51-19-11-18-35(51)41(57)50-37/h6-10,13-16,22,25-26,31-37,45,53H,5,11-12,17-21,23-24H2,1-4H3,(H,46,55)(H,47,56)(H,48,58)(H,49,54)(H,50,57)/t26-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChI Key MEICWPWYSOWFJY-MYFVKIJRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H58N8O8
Molecular Weight 827.00 g/mol
Exact Mass 826.43776084 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 1.07
H-Bond Acceptor 8
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[Ala(indol-2-yl)(indol-2-yl)-Pro-Ile-Ser-Phe-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 + 0.9514 95.14%
Caco-2 - 0.8823 88.23%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5671 56.71%
OATP2B1 inhibitior - 0.5753 57.53%
OATP1B1 inhibitior + 0.8565 85.65%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.8080 80.80%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9487 94.87%
P-glycoprotein inhibitior + 0.7627 76.27%
P-glycoprotein substrate + 0.7350 73.50%
CYP3A4 substrate + 0.6597 65.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8119 81.19%
CYP3A4 inhibition - 0.7263 72.63%
CYP2C9 inhibition - 0.7537 75.37%
CYP2C19 inhibition - 0.8454 84.54%
CYP2D6 inhibition - 0.8539 85.39%
CYP1A2 inhibition - 0.8876 88.76%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7781 77.81%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6602 66.02%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9217 92.17%
Skin irritation - 0.7903 79.03%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.5519 55.19%
Human Ether-a-go-go-Related Gene inhibition + 0.6709 67.09%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5569 55.69%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5564 55.64%
Acute Oral Toxicity (c) III 0.6022 60.22%
Estrogen receptor binding + 0.8113 81.13%
Androgen receptor binding + 0.7114 71.14%
Thyroid receptor binding + 0.5795 57.95%
Glucocorticoid receptor binding + 0.6206 62.06%
Aromatase binding + 0.5683 56.83%
PPAR gamma + 0.7878 78.78%
Honey bee toxicity - 0.8554 85.54%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9203 92.03%

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 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 97.18% 91.71%
CHEMBL3524 P56524 Histone deacetylase 4 96.07% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.83% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.39% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.89% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.58% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.50% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.29% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 90.78% 94.75%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.91% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.76% 97.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.75% 99.18%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.49% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.35% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.30% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.50% 91.11%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.34% 95.83%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.30% 90.71%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.72% 97.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.70% 88.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.70% 95.89%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.38% 92.67%
CHEMBL221 P23219 Cyclooxygenase-1 81.36% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 80.73% 95.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 44192084
LOTUS LTS0219782
wikiData Q105162250