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Tauramamide

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 14b4c534-12b0-4653-985c-09c8d5df6339
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (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]pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H65N9O9/c1-26(2)11-6-5-7-15-38(56)49-35(22-28-16-18-30(55)19-17-28)40(58)53-37(25-54)42(60)51-34(21-27(3)4)39(57)52-36(23-29-24-48-32-13-9-8-12-31(29)32)41(59)50-33(43(61)62)14-10-20-47-44(45)46/h8-9,12-13,16-19,24,26-27,33-37,48,54-55H,5-7,10-11,14-15,20-23,25H2,1-4H3,(H,49,56)(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,61,62)(H4,45,46,47)/t33-,34+,35+,36-,37-/m0/s1
InChI Key BEFCZECQSOKHON-OSWUWPNASA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C44H65N9O9
Molecular Weight 864.00 g/mol
Exact Mass 863.49052468 g/mol
Topological Polar Surface Area (TPSA) 303.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 1.87
H-Bond Acceptor 9
H-Bond Donor 11
Rotatable Bonds 27

Synonyms

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(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)pentanoic acid
(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]pentanoic acid
RefChem:187509
1002090-49-4
CHEMBL399940
SCHEMBL29625500
CHEBI:202246

2D Structure

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2D Structure of Tauramamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9522 95.22%
Caco-2 - 0.8767 87.67%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5445 54.45%
OATP2B1 inhibitior - 0.7132 71.32%
OATP1B1 inhibitior + 0.8907 89.07%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.7447 74.47%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9380 93.80%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.8401 84.01%
CYP3A4 substrate + 0.7107 71.07%
CYP2C9 substrate - 0.6069 60.69%
CYP2D6 substrate - 0.8225 82.25%
CYP3A4 inhibition - 0.7407 74.07%
CYP2C9 inhibition - 0.8392 83.92%
CYP2C19 inhibition - 0.8048 80.48%
CYP2D6 inhibition - 0.8509 85.09%
CYP1A2 inhibition - 0.8542 85.42%
CYP2C8 inhibition + 0.7066 70.66%
CYP inhibitory promiscuity - 0.8991 89.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6047 60.47%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.7780 77.80%
Skin corrosion - 0.9274 92.74%
Ames mutagenesis - 0.7370 73.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6827 68.27%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6613 66.13%
skin sensitisation - 0.8528 85.28%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7243 72.43%
Acute Oral Toxicity (c) III 0.5939 59.39%
Estrogen receptor binding + 0.8234 82.34%
Androgen receptor binding + 0.6421 64.21%
Thyroid receptor binding + 0.5801 58.01%
Glucocorticoid receptor binding - 0.4822 48.22%
Aromatase binding + 0.6157 61.57%
PPAR gamma + 0.7362 73.62%
Honey bee toxicity - 0.7937 79.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8584 85.84%

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 99.95% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.84% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.72% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 99.26% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.03% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 98.23% 83.82%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.62% 97.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.12% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.07% 93.10%
CHEMBL2535 P11166 Glucose transporter 95.90% 98.75%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 95.74% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.66% 95.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.37% 91.81%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 94.72% 83.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.89% 94.45%
CHEMBL259 P32245 Melanocortin receptor 4 93.72% 95.38%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.96% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.91% 94.62%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 91.15% 82.86%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.05% 91.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.40% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 89.44% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 87.74% 96.67%
CHEMBL3176 O43603 Galanin receptor 2 87.07% 98.89%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.50% 92.29%
CHEMBL1293287 P14735 Insulin-degrading enzyme 85.82% 88.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.70% 96.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.40% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.95% 95.50%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 84.64% 97.53%
CHEMBL4644 P41968 Melanocortin receptor 3 84.56% 99.52%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.95% 92.08%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 83.25% 92.80%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.24% 97.64%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 83.22% 96.28%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.91% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.92% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.45% 88.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.97% 98.05%

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 24180625
LOTUS LTS0226082
wikiData Q77370144