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Aeruginosin NOL2

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 837e0d1e-8d6b-40a1-ab2a-5c05d97a34b3
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-hydroxypentan-2-yl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44N6O6/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/h6-7,9-10,18-19,21-24,35-37H,2-5,8,11-16H2,1H3,(H,32,39)(H,33,38)(H4,29,30,31)/t18-,19?,21?,22-,23-,24-/m0/s1
InChI Key ANEUECWYDFNRPB-FYNJCVRDSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44N6O6
Molecular Weight 560.70 g/mol
Exact Mass 560.33223314 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.12
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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(2S,3aS,7aS)-1-[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
(2S,3aS,7aS)-1-((2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl)-N-(5-(diaminomethylideneamino)-1-hydroxypentan-2-yl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
(2S,3AS,7as)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-((2S)-2-((1-hydroxybutylidene)amino)-3-(4-hydroxyphenyl)propanoyl)-octahydro-1H-indole-2-carboximidate
(2S,3AS,7as)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2S)-2-[(1-hydroxybutylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidate
RefChem:109951
(2S,3aS,7aS)-1-((S)-2-butyramido-3-(4-hydroxyphenyl)propanoyl)-N-(5-guanidino-1-hydroxypentan-2-yl)-6-hydroxyoctahydro-1H-indole-2-carboxamide
CHEBI:213474
DTXSID401046463

2D Structure

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2D Structure of Aeruginosin NOL2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9806 98.06%
Caco-2 - 0.8799 87.99%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5852 58.52%
OATP2B1 inhibitior - 0.7194 71.94%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.9414 94.14%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.8013 80.13%
P-glycoprotein inhibitior + 0.6562 65.62%
P-glycoprotein substrate + 0.8965 89.65%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate - 0.7649 76.49%
CYP3A4 inhibition - 0.7408 74.08%
CYP2C9 inhibition - 0.8420 84.20%
CYP2C19 inhibition - 0.7895 78.95%
CYP2D6 inhibition - 0.8783 87.83%
CYP1A2 inhibition - 0.8887 88.87%
CYP2C8 inhibition + 0.5458 54.58%
CYP inhibitory promiscuity - 0.9501 95.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6127 61.27%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9585 95.85%
Skin irritation - 0.7735 77.35%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5653 56.53%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.6071 60.71%
skin sensitisation - 0.8640 86.40%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7379 73.79%
Acute Oral Toxicity (c) III 0.6172 61.72%
Estrogen receptor binding + 0.6788 67.88%
Androgen receptor binding + 0.5723 57.23%
Thyroid receptor binding - 0.5159 51.59%
Glucocorticoid receptor binding + 0.6277 62.77%
Aromatase binding + 0.5867 58.67%
PPAR gamma + 0.6776 67.76%
Honey bee toxicity - 0.8154 81.54%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5849 58.49%
Fish aquatic toxicity + 0.7460 74.60%

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 99.56% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.22% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.41% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.49% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.38% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.21% 97.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.50% 93.10%
CHEMBL340 P08684 Cytochrome P450 3A4 93.84% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.63% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.63% 97.21%
CHEMBL2535 P11166 Glucose transporter 91.14% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.04% 95.89%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.93% 91.81%
CHEMBL259 P32245 Melanocortin receptor 4 90.85% 95.38%
CHEMBL221 P23219 Cyclooxygenase-1 90.74% 90.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.90% 97.23%
CHEMBL249 P25103 Neurokinin 1 receptor 89.55% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.02% 95.56%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 88.99% 96.67%
CHEMBL2514 O95665 Neurotensin receptor 2 88.97% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 88.15% 90.20%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.51% 95.89%
CHEMBL3837 P07711 Cathepsin L 86.52% 96.61%
CHEMBL236 P41143 Delta opioid receptor 86.52% 99.35%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.34% 98.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.50% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.84% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.53% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.94% 93.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.50% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.20% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.18% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.03% 97.64%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.94% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.78% 97.29%
CHEMBL204 P00734 Thrombin 80.66% 96.01%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.00% 82.86%

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 146683740
LOTUS LTS0020574
wikiData Q104203020