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butanoyl-D-Phe-Thr-D-Tyr-Arg-D-Tyr-Ile-OH

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 22b2f41c-7121-459a-839f-08e8db2d7e2b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H65N9O11/c1-5-11-38(60)51-35(24-29-12-8-7-9-13-29)43(63)56-40(28(4)57)45(65)54-36(25-30-15-19-32(58)20-16-30)42(62)52-34(14-10-23-50-47(48)49)41(61)53-37(26-31-17-21-33(59)22-18-31)44(64)55-39(46(66)67)27(3)6-2/h7-9,12-13,15-22,27-28,34-37,39-40,57-59H,5-6,10-11,14,23-26H2,1-4H3,(H,51,60)(H,52,62)(H,53,61)(H,54,65)(H,55,64)(H,56,63)(H,66,67)(H4,48,49,50)/t27-,28+,34-,35+,36+,37+,39-,40-/m0/s1
InChI Key SGZMHCQQOQOYCC-LMRUPLMXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H65N9O11
Molecular Weight 932.10 g/mol
Exact Mass 931.48035392 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 0.40
H-Bond Acceptor 11
H-Bond Donor 12
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of butanoyl-D-Phe-Thr-D-Tyr-Arg-D-Tyr-Ile-OH

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7897 78.97%
Caco-2 - 0.8777 87.77%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7613 76.13%
OATP2B1 inhibitior - 0.7089 70.89%
OATP1B1 inhibitior + 0.8393 83.93%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9417 94.17%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate + 0.8344 83.44%
CYP3A4 substrate + 0.6406 64.06%
CYP2C9 substrate + 0.6054 60.54%
CYP2D6 substrate - 0.8205 82.05%
CYP3A4 inhibition - 0.7814 78.14%
CYP2C9 inhibition - 0.8194 81.94%
CYP2C19 inhibition - 0.7365 73.65%
CYP2D6 inhibition - 0.8382 83.82%
CYP1A2 inhibition - 0.8454 84.54%
CYP2C8 inhibition + 0.6177 61.77%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6312 63.12%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.8000 80.00%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4149 41.49%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8649 86.49%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5829 58.29%
Acute Oral Toxicity (c) III 0.6522 65.22%
Estrogen receptor binding + 0.8068 80.68%
Androgen receptor binding + 0.6909 69.09%
Thyroid receptor binding + 0.5658 56.58%
Glucocorticoid receptor binding - 0.4720 47.20%
Aromatase binding + 0.5908 59.08%
PPAR gamma + 0.7359 73.59%
Honey bee toxicity - 0.8686 86.86%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.8761 87.61%

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 99.90% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.53% 99.17%
CHEMBL3837 P07711 Cathepsin L 98.41% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.06% 91.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.44% 97.23%
CHEMBL1255126 O15151 Protein Mdm4 96.80% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.34% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.96% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 95.04% 90.17%
CHEMBL2535 P11166 Glucose transporter 94.13% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.72% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 93.38% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.10% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 90.95% 83.82%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.60% 91.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.22% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.33% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.69% 90.71%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.30% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.24% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.89% 92.08%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 86.65% 97.53%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.37% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.74% 93.00%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 83.15% 97.88%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 82.07% 96.67%
CHEMBL259 P32245 Melanocortin receptor 4 80.85% 95.38%

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 101865495
LOTUS LTS0224244
wikiData Q105252728