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(2S,3R)-2-amino-N-[(Z)-3-[[(2S)-3-(6-bromo-1H-indol-3-yl)-1-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-1-oxopropan-2-yl]amino]-3-oxo-1-(3,4,5-trihydroxyphenyl)prop-1-en-2-yl]-3-methylpentanamide

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 39771405-92bc-44bb-99e3-7106c1c0d247
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,3R)-2-amino-N-[(Z)-3-[[(2S)-3-(6-bromo-1H-indol-3-yl)-1-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-1-oxopropan-2-yl]amino]-3-oxo-1-(3,4,5-trihydroxyphenyl)prop-1-en-2-yl]-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H36BrN5O7/c1-3-18(2)30(36)34(47)40-26(12-20-13-28(42)31(44)29(43)14-20)33(46)39-27(15-21-17-38-25-16-22(35)6-9-24(21)25)32(45)37-11-10-19-4-7-23(41)8-5-19/h4-14,16-18,27,30,38,41-44H,3,15,36H2,1-2H3,(H,37,45)(H,39,46)(H,40,47)/b11-10+,26-12-/t18-,27+,30+/m1/s1
InChI Key PQFVZIDVFYWYFF-GUQMBZIISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H36BrN5O7
Molecular Weight 706.60 g/mol
Exact Mass 705.17981 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.10
H-Bond Acceptor 8
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R)-2-amino-N-[(Z)-3-[[(2S)-3-(6-bromo-1H-indol-3-yl)-1-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-1-oxopropan-2-yl]amino]-3-oxo-1-(3,4,5-trihydroxyphenyl)prop-1-en-2-yl]-3-methylpentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 - 0.8896 88.96%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.3986 39.86%
OATP2B1 inhibitior + 0.5767 57.67%
OATP1B1 inhibitior + 0.8321 83.21%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.8432 84.32%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9727 97.27%
P-glycoprotein inhibitior + 0.7145 71.45%
P-glycoprotein substrate + 0.7678 76.78%
CYP3A4 substrate + 0.6630 66.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8156 81.56%
CYP3A4 inhibition - 0.7448 74.48%
CYP2C9 inhibition - 0.6637 66.37%
CYP2C19 inhibition - 0.6483 64.83%
CYP2D6 inhibition - 0.8221 82.21%
CYP1A2 inhibition - 0.6331 63.31%
CYP2C8 inhibition + 0.7902 79.02%
CYP inhibitory promiscuity + 0.7001 70.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8510 85.10%
Carcinogenicity (trinary) Non-required 0.4339 43.39%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9429 94.29%
Skin irritation - 0.7821 78.21%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6472 64.72%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5064 50.64%
skin sensitisation - 0.8496 84.96%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9039 90.39%
Acute Oral Toxicity (c) III 0.5520 55.20%
Estrogen receptor binding + 0.7860 78.60%
Androgen receptor binding + 0.8025 80.25%
Thyroid receptor binding + 0.6160 61.60%
Glucocorticoid receptor binding + 0.6619 66.19%
Aromatase binding + 0.5305 53.05%
PPAR gamma + 0.7299 72.99%
Honey bee toxicity - 0.8087 80.87%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9681 96.81%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.43% 91.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.72% 97.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.33% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.91% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 96.78% 89.62%
CHEMBL3837 P07711 Cathepsin L 96.55% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.90% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.02% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.88% 97.21%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.65% 83.10%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 92.50% 96.28%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.52% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.46% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.64% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.83% 96.95%
CHEMBL4208 P20618 Proteasome component C5 89.04% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 88.82% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.66% 90.71%
CHEMBL2535 P11166 Glucose transporter 86.16% 98.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.14% 95.56%
CHEMBL242 Q92731 Estrogen receptor beta 85.43% 98.35%
CHEMBL3194 P02766 Transthyretin 84.39% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.97% 99.15%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.81% 92.68%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.86% 98.57%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.08% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.97% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.84% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.67% 97.09%

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 163105551
LOTUS LTS0071632
wikiData Q105213216