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Gageotetrin A

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 e29e79f2-42da-4969-a138-57e4d05e9da6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-2-[[(2S)-4-carboxy-2-[[(3R)-3-hydroxy-11-methyltridecanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
SMILES (Canonical) CCC(C)CCCCCCCC(CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O)O
SMILES (Isomeric) CCC(C)CCCCCCC[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)O
InChI InChI=1S/C25H46N2O7/c1-5-18(4)11-9-7-6-8-10-12-19(28)16-22(29)26-20(13-14-23(30)31)24(32)27-21(25(33)34)15-17(2)3/h17-21,28H,5-16H2,1-4H3,(H,26,29)(H,27,32)(H,30,31)(H,33,34)/t18?,19-,20+,21+/m1/s1
InChI Key BMMGKKOOKSVEEE-IWORHSITSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H46N2O7
Molecular Weight 486.60 g/mol
Exact Mass 486.33050181 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.48
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 20

Synonyms

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CHEMBL4293964

2D Structure

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2D Structure of Gageotetrin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7128 71.28%
Caco-2 - 0.7853 78.53%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7812 78.12%
OATP2B1 inhibitior - 0.5582 55.82%
OATP1B1 inhibitior + 0.8755 87.55%
OATP1B3 inhibitior + 0.9182 91.82%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior - 0.6998 69.98%
P-glycoprotein inhibitior - 0.5103 51.03%
P-glycoprotein substrate + 0.5731 57.31%
CYP3A4 substrate + 0.5740 57.40%
CYP2C9 substrate + 0.6216 62.16%
CYP2D6 substrate - 0.8564 85.64%
CYP3A4 inhibition - 0.7766 77.66%
CYP2C9 inhibition - 0.8472 84.72%
CYP2C19 inhibition - 0.8696 86.96%
CYP2D6 inhibition - 0.9018 90.18%
CYP1A2 inhibition - 0.8896 88.96%
CYP2C8 inhibition - 0.8242 82.42%
CYP inhibitory promiscuity - 0.9181 91.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6834 68.34%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.8612 86.12%
Skin corrosion - 0.9676 96.76%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6489 64.89%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.9232 92.32%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity - 0.6649 66.49%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.6917 69.17%
Acute Oral Toxicity (c) III 0.7601 76.01%
Estrogen receptor binding + 0.5419 54.19%
Androgen receptor binding + 0.5366 53.66%
Thyroid receptor binding - 0.5505 55.05%
Glucocorticoid receptor binding + 0.5498 54.98%
Aromatase binding - 0.4910 49.10%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.9196 91.96%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8323 83.23%

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 99.45% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.88% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 96.79% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.61% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.80% 96.09%
CHEMBL3837 P07711 Cathepsin L 94.02% 96.61%
CHEMBL236 P41143 Delta opioid receptor 93.74% 99.35%
CHEMBL1255126 O15151 Protein Mdm4 93.43% 90.20%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.22% 100.00%
CHEMBL2334 P42574 Caspase-3 92.99% 98.25%
CHEMBL3776 Q14790 Caspase-8 92.89% 97.06%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.47% 96.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.12% 98.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.54% 90.71%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 89.26% 93.85%
CHEMBL3468 P55210 Caspase-7 89.16% 95.68%
CHEMBL4801 P29466 Caspase-1 88.76% 96.85%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.23% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.78% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.43% 91.11%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 87.10% 92.26%
CHEMBL2514 O95665 Neurotensin receptor 2 86.67% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.09% 98.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.02% 97.21%
CHEMBL3629 P68400 Casein kinase II alpha 85.01% 98.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.98% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 84.53% 98.10%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.45% 89.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.29% 97.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.76% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 82.24% 91.19%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 82.00% 98.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.99% 93.00%
CHEMBL202 P00374 Dihydrofolate reductase 81.46% 89.92%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.39% 92.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.31% 96.95%

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 102225143
LOTUS LTS0175651
wikiData Q105100869