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Aeruginosin NAL1

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 6987793f-b427-4f54-83e1-043857e51ef1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (2S,3aS,7aS)-1-[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42N6O6/c1-2-4-25(38)33-22(13-17-6-9-20(36)10-7-17)27(40)34-23-15-21(37)11-8-18(23)14-24(34)26(39)32-19(16-35)5-3-12-31-28(29)30/h6-7,9-10,16,18-19,21-24,36-37H,2-5,8,11-15H2,1H3,(H,32,39)(H,33,38)(H4,29,30,31)/t18-,19?,21?,22-,23-,24-/m0/s1
InChI Key XKKMWSYEKWIZSV-FYNJCVRDSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42N6O6
Molecular Weight 558.70 g/mol
Exact Mass 558.31658308 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.09
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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DTXSID801319175

2D Structure

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2D Structure of Aeruginosin NAL1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9807 98.07%
Caco-2 - 0.8791 87.91%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6798 67.98%
OATP2B1 inhibitior - 0.7182 71.82%
OATP1B1 inhibitior + 0.8393 83.93%
OATP1B3 inhibitior + 0.9390 93.90%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8086 80.86%
P-glycoprotein inhibitior + 0.7107 71.07%
P-glycoprotein substrate + 0.9065 90.65%
CYP3A4 substrate + 0.7218 72.18%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate - 0.7590 75.90%
CYP3A4 inhibition - 0.7960 79.60%
CYP2C9 inhibition - 0.8352 83.52%
CYP2C19 inhibition - 0.7744 77.44%
CYP2D6 inhibition - 0.8961 89.61%
CYP1A2 inhibition - 0.8905 89.05%
CYP2C8 inhibition + 0.5876 58.76%
CYP inhibitory promiscuity - 0.9279 92.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6086 60.86%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9589 95.89%
Skin irritation - 0.7856 78.56%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5991 59.91%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.6039 60.39%
skin sensitisation - 0.8724 87.24%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8028 80.28%
Acute Oral Toxicity (c) III 0.6424 64.24%
Estrogen receptor binding + 0.6327 63.27%
Androgen receptor binding + 0.6039 60.39%
Thyroid receptor binding - 0.5213 52.13%
Glucocorticoid receptor binding + 0.6101 61.01%
Aromatase binding + 0.5430 54.30%
PPAR gamma + 0.6851 68.51%
Honey bee toxicity - 0.8003 80.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8515 85.15%

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 99.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.17% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.08% 94.45%
CHEMBL3837 P07711 Cathepsin L 96.85% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.41% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.70% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.71% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.50% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 92.25% 91.19%
CHEMBL204 P00734 Thrombin 92.04% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 91.81% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.22% 97.09%
CHEMBL2535 P11166 Glucose transporter 90.49% 98.75%
CHEMBL2514 O95665 Neurotensin receptor 2 90.42% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.18% 95.89%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.52% 97.23%
CHEMBL3891 P07384 Calpain 1 88.27% 93.04%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.80% 91.81%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.17% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.09% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 86.58% 95.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.52% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.24% 98.33%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 85.68% 96.67%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.54% 96.00%
CHEMBL4040 P28482 MAP kinase ERK2 85.51% 83.82%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.43% 93.00%
CHEMBL4072 P07858 Cathepsin B 85.40% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.19% 97.64%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.02% 97.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.24% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.09% 97.29%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.00% 82.69%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.68% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.39% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.09% 96.00%

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 146683749
LOTUS LTS0105245
wikiData Q105329529