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2-[[3-[2-(4-Hydroxyphenyl)ethyl]-2,5,8-trioxo-6-propyl-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-methylpentanoic acid

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 06bf270e-8ca8-4fd6-8065-4db7153697b8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[3-[2-(4-hydroxyphenyl)ethyl]-2,5,8-trioxo-6-propyl-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H43N5O7/c1-4-8-20-25(36)31-22(15-12-18-10-13-19(34)14-11-18)24(35)29-16-7-6-9-21(26(37)30-20)32-28(40)33-23(27(38)39)17(3)5-2/h10-11,13-14,17,20-23,34H,4-9,12,15-16H2,1-3H3,(H,29,35)(H,30,37)(H,31,36)(H,38,39)(H2,32,33,40)
InChI Key BKSASIFSSJRKFB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H43N5O7
Molecular Weight 561.70 g/mol
Exact Mass 561.31624873 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 6
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3-[2-(4-Hydroxyphenyl)ethyl]-2,5,8-trioxo-6-propyl-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-methylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9315 93.15%
Caco-2 - 0.8748 87.48%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7276 72.76%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8355 83.55%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8651 86.51%
P-glycoprotein inhibitior + 0.6819 68.19%
P-glycoprotein substrate + 0.8230 82.30%
CYP3A4 substrate + 0.6274 62.74%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition - 0.6598 65.98%
CYP2C9 inhibition - 0.8358 83.58%
CYP2C19 inhibition - 0.7117 71.17%
CYP2D6 inhibition - 0.9169 91.69%
CYP1A2 inhibition - 0.8859 88.59%
CYP2C8 inhibition + 0.5627 56.27%
CYP inhibitory promiscuity - 0.9048 90.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6860 68.60%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9438 94.38%
Skin irritation - 0.7860 78.60%
Skin corrosion - 0.9433 94.33%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5987 59.87%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7554 75.54%
Acute Oral Toxicity (c) III 0.6377 63.77%
Estrogen receptor binding + 0.7069 70.69%
Androgen receptor binding + 0.6960 69.60%
Thyroid receptor binding + 0.5178 51.78%
Glucocorticoid receptor binding + 0.5845 58.45%
Aromatase binding + 0.6038 60.38%
PPAR gamma + 0.6074 60.74%
Honey bee toxicity - 0.8890 88.90%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8743 87.43%

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 99.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.46% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.58% 94.45%
CHEMBL268 P43235 Cathepsin K 96.41% 96.85%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.29% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.13% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.79% 91.11%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.72% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.48% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.32% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.61% 97.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.98% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.95% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.27% 95.89%
CHEMBL4072 P07858 Cathepsin B 85.85% 93.67%
CHEMBL3202 P48147 Prolyl endopeptidase 85.75% 90.65%
CHEMBL2514 O95665 Neurotensin receptor 2 84.72% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.64% 90.08%
CHEMBL4040 P28482 MAP kinase ERK2 83.74% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.00% 99.17%
CHEMBL2535 P11166 Glucose transporter 82.24% 98.75%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.37% 96.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.65% 94.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.08% 99.18%

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 163192757
LOTUS LTS0125130
wikiData Q104246363