PlantaeDB Logo
Login Sign-up

Aeruginosin GE686

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

Top
Internal ID efea7bc8-a3d5-4b6e-a68c-f300cd5e2a6a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S,3aS,6R,7aS)-1-[(2R,3S)-2-[[(2R)-3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H44BrClN6O6/c1-3-15(2)24(36-27(42)23(39)12-16-10-19(30)25(40)20(31)11-16)28(43)37-21-14-18(38)7-6-17(21)13-22(37)26(41)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-40H,3-9,12-14H2,1-2H3,(H,34,41)(H,36,42)(H4,32,33,35)/t15-,17-,18+,21-,22-,23+,24+/m0/s1
InChI Key NONLYEHCSKGAFP-GPSFYHMWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H44BrClN6O6
Molecular Weight 688.10 g/mol
Exact Mass 686.21942 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.54
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

Top
DTXSID401046918
(2S,3aS,6R,7aS)-1-((2R,3S)-2-(((2R)-3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl)amino)-3-methylpentanoyl)-N-(4-(diaminomethylideneamino)butyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
(2S,3aS,6R,7aS)-1-[(2R,3S)-2-[[(2R)-3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
RefChem:109931
DTXCID201528730
CHEMBL2207403
CHEBI:217996

2D Structure

Top
2D Structure of Aeruginosin GE686

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9778 97.78%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5171 51.71%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8006 80.06%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.6606 66.06%
P-glycoprotein inhibitior + 0.6516 65.16%
P-glycoprotein substrate + 0.8649 86.49%
CYP3A4 substrate + 0.7286 72.86%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.7752 77.52%
CYP3A4 inhibition + 0.5494 54.94%
CYP2C9 inhibition - 0.7299 72.99%
CYP2C19 inhibition - 0.6261 62.61%
CYP2D6 inhibition - 0.8270 82.70%
CYP1A2 inhibition - 0.7556 75.56%
CYP2C8 inhibition + 0.6452 64.52%
CYP inhibitory promiscuity - 0.8103 81.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7421 74.21%
Carcinogenicity (trinary) Non-required 0.5599 55.99%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9389 93.89%
Skin irritation - 0.7597 75.97%
Skin corrosion - 0.9198 91.98%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3992 39.92%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5712 57.12%
skin sensitisation - 0.8396 83.96%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9303 93.03%
Acute Oral Toxicity (c) III 0.6010 60.10%
Estrogen receptor binding + 0.8055 80.55%
Androgen receptor binding + 0.7210 72.10%
Thyroid receptor binding + 0.5246 52.46%
Glucocorticoid receptor binding + 0.6093 60.93%
Aromatase binding + 0.6367 63.67%
PPAR gamma + 0.6404 64.04%
Honey bee toxicity - 0.7602 76.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9171 91.71%

Targets

Top

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 99.73% 98.95%
CHEMBL204 P00734 Thrombin 99.58% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.19% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.97% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.93% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.41% 83.82%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 97.34% 95.34%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 97.04% 88.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.63% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.46% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.30% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 95.25% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 94.35% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.15% 97.21%
CHEMBL221 P23219 Cyclooxygenase-1 92.93% 90.17%
CHEMBL238 Q01959 Dopamine transporter 92.93% 95.88%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 92.66% 83.65%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 91.98% 95.52%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.27% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.99% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.85% 89.34%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.66% 97.23%
CHEMBL340 P08684 Cytochrome P450 3A4 89.17% 91.19%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 88.95% 96.11%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.93% 97.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.87% 89.62%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.66% 98.05%
CHEMBL5646 Q6L5J4 FML2_HUMAN 88.56% 100.00%
CHEMBL4208 P20618 Proteasome component C5 88.38% 90.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.89% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.84% 85.31%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.68% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.65% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.23% 92.88%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 87.20% 91.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.19% 97.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.69% 96.00%
CHEMBL3729 P22748 Carbonic anhydrase IV 86.21% 99.23%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.08% 97.29%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 85.98% 96.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.89% 93.56%
CHEMBL5028 O14672 ADAM10 85.69% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.29% 96.90%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.86% 85.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.70% 91.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.64% 96.38%
CHEMBL4123 P30989 Neurotensin receptor 1 84.22% 96.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.10% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.96% 99.17%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.93% 96.67%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.90% 96.37%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.75% 95.58%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.66% 95.56%
CHEMBL4805 Q99572 P2X purinoceptor 7 82.65% 97.50%
CHEMBL3384 Q16512 Protein kinase N1 82.47% 80.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.29% 94.66%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.61% 89.33%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 81.59% 90.48%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.95% 97.47%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.75% 97.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.31% 98.75%

Plants that contains it

Top
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

Top
PubChem 71452509
LOTUS LTS0251603
wikiData Q77501257