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Amonabactin T 732

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 75d4a413-996c-4560-b703-9043048d5d16
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[2-[[2-amino-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H44N6O10/c38-25(12-3-5-17-39-33(48)23-10-7-15-29(44)31(23)46)35(50)42-27(14-4-6-18-40-34(49)24-11-8-16-30(45)32(24)47)36(51)43-28(37(52)53)19-21-20-41-26-13-2-1-9-22(21)26/h1-2,7-11,13,15-16,20,25,27-28,41,44-47H,3-6,12,14,17-19,38H2,(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,52,53)
InChI Key IJGBGFAIJGTLKQ-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H44N6O10
Molecular Weight 732.80 g/mol
Exact Mass 732.31189162 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 2.11
H-Bond Acceptor 10
H-Bond Donor 11
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Amonabactin T 732

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8231 82.31%
Caco-2 - 0.8878 88.78%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Nucleus 0.6717 67.17%
OATP2B1 inhibitior + 0.5652 56.52%
OATP1B1 inhibitior + 0.9058 90.58%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.9009 90.09%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5366 53.66%
P-glycoprotein inhibitior + 0.7527 75.27%
P-glycoprotein substrate + 0.8202 82.02%
CYP3A4 substrate + 0.6458 64.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8333 83.33%
CYP3A4 inhibition - 0.9191 91.91%
CYP2C9 inhibition - 0.8383 83.83%
CYP2C19 inhibition - 0.8150 81.50%
CYP2D6 inhibition - 0.8755 87.55%
CYP1A2 inhibition - 0.6602 66.02%
CYP2C8 inhibition + 0.4943 49.43%
CYP inhibitory promiscuity - 0.7176 71.76%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6678 66.78%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9200 92.00%
Skin irritation - 0.7845 78.45%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6791 67.91%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6467 64.67%
skin sensitisation - 0.8814 88.14%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8929 89.29%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9085 90.85%
Acute Oral Toxicity (c) III 0.6338 63.38%
Estrogen receptor binding + 0.7904 79.04%
Androgen receptor binding + 0.7070 70.70%
Thyroid receptor binding + 0.5462 54.62%
Glucocorticoid receptor binding - 0.5281 52.81%
Aromatase binding + 0.5698 56.98%
PPAR gamma + 0.7110 71.10%
Honey bee toxicity - 0.8482 84.82%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7849 78.49%
Fish aquatic toxicity - 0.5145 51.45%

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 99.35% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.95% 98.95%
CHEMBL1255126 O15151 Protein Mdm4 98.14% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.70% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.79% 95.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 93.62% 91.81%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 93.45% 82.86%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.25% 88.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.73% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.44% 98.33%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 91.70% 83.10%
CHEMBL1914 P06276 Butyrylcholinesterase 91.55% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.15% 94.45%
CHEMBL2535 P11166 Glucose transporter 90.92% 98.75%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 90.67% 96.28%
CHEMBL2321614 Q9NPC2 Potassium channel subfamily K member 9 89.69% 80.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.54% 95.50%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 88.52% 85.83%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.86% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 87.56% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.28% 97.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.90% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.91% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.23% 89.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.55% 99.23%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 82.36% 94.01%
CHEMBL3891 P07384 Calpain 1 82.29% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 82.20% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 81.74% 90.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.39% 95.17%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 81.28% 92.26%
CHEMBL5028 O14672 ADAM10 80.84% 97.50%
CHEMBL1808 P12821 Angiotensin-converting enzyme 80.35% 93.39%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.19% 99.15%

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 139584464
LOTUS LTS0275904
wikiData Q77369532