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methyl (2S)-3-[(3S)-7-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]propanoate

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 434dae10-52f2-4e8e-81ca-6fdff2bb9b5d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name methyl (2S)-3-[(3S)-7-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H30N2O6/c1-5-25(2,3)26(17-12-9-13-19(29)21(17)28-24(26)33)15-18(23(32)34-4)27-22(31)20(30)14-16-10-7-6-8-11-16/h5-13,18,20,29-30H,1,14-15H2,2-4H3,(H,27,31)(H,28,33)/t18-,20-,26-/m0/s1
InChI Key NLJQJJGYCFVOFQ-GCOVDLRRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30N2O6
Molecular Weight 466.50 g/mol
Exact Mass 466.21038668 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S)-3-[(3S)-7-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9249 92.49%
Caco-2 - 0.7447 74.47%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5661 56.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8786 87.86%
OATP1B3 inhibitior + 0.9215 92.15%
MATE1 inhibitior - 0.9054 90.54%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9753 97.53%
P-glycoprotein inhibitior - 0.4405 44.05%
P-glycoprotein substrate + 0.5084 50.84%
CYP3A4 substrate + 0.6642 66.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8025 80.25%
CYP3A4 inhibition - 0.5774 57.74%
CYP2C9 inhibition - 0.6308 63.08%
CYP2C19 inhibition - 0.7864 78.64%
CYP2D6 inhibition - 0.8873 88.73%
CYP1A2 inhibition - 0.7302 73.02%
CYP2C8 inhibition + 0.4885 48.85%
CYP inhibitory promiscuity - 0.6029 60.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5175 51.75%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9615 96.15%
Skin irritation - 0.7830 78.30%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4345 43.45%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5675 56.75%
skin sensitisation - 0.8707 87.07%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7670 76.70%
Acute Oral Toxicity (c) III 0.6003 60.03%
Estrogen receptor binding + 0.6810 68.10%
Androgen receptor binding + 0.7105 71.05%
Thyroid receptor binding + 0.5970 59.70%
Glucocorticoid receptor binding + 0.7686 76.86%
Aromatase binding + 0.5195 51.95%
PPAR gamma + 0.6804 68.04%
Honey bee toxicity - 0.7577 75.77%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9852 98.52%

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 99.49% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.38% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.07% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.83% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.63% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.41% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.18% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 92.00% 94.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.09% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 86.91% 90.20%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.67% 93.99%
CHEMBL5028 O14672 ADAM10 86.65% 97.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.44% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.41% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.55% 94.62%
CHEMBL2535 P11166 Glucose transporter 84.98% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.67% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 82.74% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.68% 94.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.60% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.89% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.53% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.45% 91.71%

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 163081182
LOTUS LTS0189735
wikiData Q103815822