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Tauramamide methyl ester

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 93dffd4a-4f0b-442b-add9-5d315cf6747e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-(7-methyloctanoylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate
SMILES (Canonical) CC(C)CCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCN=C(N)N)C(=O)OC
SMILES (Isomeric) CC(C)CCCCCC(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OC
InChI InChI=1S/C45H67N9O9/c1-27(2)12-7-6-8-16-39(57)50-36(23-29-17-19-31(56)20-18-29)41(59)54-38(26-55)43(61)52-35(22-28(3)4)40(58)53-37(24-30-25-49-33-14-10-9-13-32(30)33)42(60)51-34(44(62)63-5)15-11-21-48-45(46)47/h9-10,13-14,17-20,25,27-28,34-38,49,55-56H,6-8,11-12,15-16,21-24,26H2,1-5H3,(H,50,57)(H,51,60)(H,52,61)(H,53,58)(H,54,59)(H4,46,47,48)/t34-,35+,36+,37-,38-/m0/s1
InChI Key YCOJLQCEMMENET-CBNWJMNVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H67N9O9
Molecular Weight 878.10 g/mol
Exact Mass 877.50617475 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 1.95
H-Bond Acceptor 10
H-Bond Donor 10
Rotatable Bonds 27

Synonyms

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methyl (2S)-5-(diaminomethylideneamino)-2-(((2S)-2-(((2R)-2-(((2S)-3-hydroxy-2-(((2R)-3-(4-hydroxyphenyl)-2-(7-methyloctanoylamino)propanoyl)amino)propanoyl)amino)-4-methylpentanoyl)amino)-3-(1H-indol-3-yl)propanoyl)amino)pentanoate
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-(7-methyloctanoylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate
RefChem:187511
CHEBI:208319

2D Structure

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2D Structure of Tauramamide methyl ester

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9323 93.23%
Caco-2 - 0.8767 87.67%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5593 55.93%
OATP2B1 inhibitior - 0.7131 71.31%
OATP1B1 inhibitior + 0.8910 89.10%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.6647 66.47%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9603 96.03%
P-glycoprotein inhibitior + 0.7526 75.26%
P-glycoprotein substrate + 0.8595 85.95%
CYP3A4 substrate + 0.7323 73.23%
CYP2C9 substrate - 0.8109 81.09%
CYP2D6 substrate - 0.8064 80.64%
CYP3A4 inhibition - 0.6714 67.14%
CYP2C9 inhibition - 0.7979 79.79%
CYP2C19 inhibition - 0.7889 78.89%
CYP2D6 inhibition - 0.8376 83.76%
CYP1A2 inhibition - 0.8255 82.55%
CYP2C8 inhibition + 0.7680 76.80%
CYP inhibitory promiscuity - 0.8615 86.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6155 61.55%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.7756 77.56%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.7870 78.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6786 67.86%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6205 62.05%
skin sensitisation - 0.8529 85.29%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6701 67.01%
Acute Oral Toxicity (c) III 0.5797 57.97%
Estrogen receptor binding + 0.8349 83.49%
Androgen receptor binding + 0.6629 66.29%
Thyroid receptor binding + 0.5740 57.40%
Glucocorticoid receptor binding - 0.4870 48.70%
Aromatase binding + 0.6139 61.39%
PPAR gamma + 0.7465 74.65%
Honey bee toxicity - 0.7601 76.01%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.7971 79.71%

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
CHEMBL3837 P07711 Cathepsin L 99.96% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.76% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.74% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.62% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 98.57% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.49% 96.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 98.06% 91.81%
CHEMBL2535 P11166 Glucose transporter 97.61% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.39% 94.45%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.74% 97.23%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 95.71% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 95.35% 95.38%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.13% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.67% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.02% 91.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.08% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.02% 83.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.84% 98.05%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 91.56% 82.86%
CHEMBL230 P35354 Cyclooxygenase-2 90.55% 89.63%
CHEMBL4040 P28482 MAP kinase ERK2 88.88% 83.82%
CHEMBL1937 Q92769 Histone deacetylase 2 88.45% 94.75%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 88.32% 96.67%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 86.58% 96.28%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.82% 96.00%
CHEMBL3891 P07384 Calpain 1 85.77% 93.04%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.31% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.13% 97.09%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 84.94% 97.53%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.54% 96.25%
CHEMBL2514 O95665 Neurotensin receptor 2 83.49% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 82.76% 87.45%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.62% 92.67%
CHEMBL4644 P41968 Melanocortin receptor 3 82.60% 99.52%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.44% 92.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.40% 96.90%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.16% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.93% 97.64%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 81.85% 92.80%
CHEMBL340 P08684 Cytochrome P450 3A4 81.83% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.43% 95.89%
CHEMBL3176 O43603 Galanin receptor 2 81.23% 98.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.49% 89.62%

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 24762826
LOTUS LTS0147947
wikiData Q77489519