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Aeruginosin DA642A

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 d626bbf1-06ad-4c11-bbe0-25b668f314c6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S,3aS,6R,7aS)-1-[(2S)-2-[[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H43ClN6O6/c33-23-14-20(8-11-27(23)41)16-28(42)30(44)38-24(15-19-6-2-1-3-7-19)31(45)39-25-18-22(40)10-9-21(25)17-26(39)29(43)36-12-4-5-13-37-32(34)35/h1-3,6-8,11,14,21-22,24-26,28,40-42H,4-5,9-10,12-13,15-18H2,(H,36,43)(H,38,44)(H4,34,35,37)/t21-,22+,24-,25-,26-,28-/m0/s1
InChI Key LNFDGLKYPWLQGX-CFWNRGJUSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C32H43ClN6O6
Molecular Weight 643.20 g/mol
Exact Mass 642.2932608 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.98
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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CHEMBL3092723
DTXSID501046480
BDBM50494503

2D Structure

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2D Structure of Aeruginosin DA642A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9295 92.95%
Caco-2 - 0.8868 88.68%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6220 62.20%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8555 85.55%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9088 90.88%
P-glycoprotein inhibitior + 0.7321 73.21%
P-glycoprotein substrate + 0.8456 84.56%
CYP3A4 substrate + 0.7289 72.89%
CYP2C9 substrate - 0.6124 61.24%
CYP2D6 substrate - 0.7400 74.00%
CYP3A4 inhibition - 0.5974 59.74%
CYP2C9 inhibition - 0.7689 76.89%
CYP2C19 inhibition - 0.6960 69.60%
CYP2D6 inhibition - 0.8094 80.94%
CYP1A2 inhibition - 0.6913 69.13%
CYP2C8 inhibition + 0.6244 62.44%
CYP inhibitory promiscuity - 0.8436 84.36%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.7610 76.10%
Carcinogenicity (trinary) Non-required 0.5745 57.45%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9438 94.38%
Skin irritation - 0.7494 74.94%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4297 42.97%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5234 52.34%
skin sensitisation - 0.8491 84.91%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8063 80.63%
Acute Oral Toxicity (c) III 0.6228 62.28%
Estrogen receptor binding + 0.7866 78.66%
Androgen receptor binding + 0.7449 74.49%
Thyroid receptor binding + 0.5327 53.27%
Glucocorticoid receptor binding + 0.6533 65.33%
Aromatase binding + 0.5705 57.05%
PPAR gamma + 0.7253 72.53%
Honey bee toxicity - 0.7545 75.45%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8294 82.94%

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 99.67% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.51% 91.11%
CHEMBL204 P00734 Thrombin 99.48% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 98.70% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 98.37% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.01% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.38% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.73% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.69% 94.45%
CHEMBL2327 P21452 Neurokinin 2 receptor 93.31% 98.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.76% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.97% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 91.41% 91.19%
CHEMBL5028 O14672 ADAM10 90.87% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.60% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.51% 97.64%
CHEMBL3902 P09211 Glutathione S-transferase Pi 89.38% 93.81%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 88.82% 96.67%
CHEMBL2514 O95665 Neurotensin receptor 2 88.32% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 88.21% 96.67%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.51% 95.34%
CHEMBL5646 Q6L5J4 FML2_HUMAN 85.87% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.67% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.24% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.17% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.43% 95.89%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.19% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.94% 96.25%
CHEMBL3384 Q16512 Protein kinase N1 82.92% 80.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.64% 92.29%
CHEMBL238 Q01959 Dopamine transporter 82.45% 95.88%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.37% 99.15%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.14% 97.29%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.06% 85.31%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.71% 95.58%
CHEMBL3891 P07384 Calpain 1 81.32% 93.04%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.50% 91.81%
CHEMBL4208 P20618 Proteasome component C5 80.37% 90.00%

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 73604008
LOTUS LTS0048633
wikiData Q77483134