PlantaeDB Logo
Login Sign-up

Aeruginosin LH650B

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 c7ee4992-3f66-4eae-ba4f-5116d7a4282d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
IUPAC Name (2S,3aS,6R,7aS)-N-[(2S,3S)-1-carbamimidoyl-2-methoxypiperidin-3-yl]-1-[(2R)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H47ClN6O7/c1-16(2)11-22(36-28(43)26(41)13-17-6-9-25(40)20(32)12-17)29(44)38-23-15-19(39)8-7-18(23)14-24(38)27(42)35-21-5-4-10-37(31(33)34)30(21)45-3/h6,9,12,16,18-19,21-24,26,30,39-41H,4-5,7-8,10-11,13-15H2,1-3H3,(H3,33,34)(H,35,42)(H,36,43)/t18-,19+,21-,22+,23-,24-,26+,30-/m0/s1
InChI Key KSOHSUTZQAOLGJ-LJDKEDMTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H47ClN6O7
Molecular Weight 651.20 g/mol
Exact Mass 650.3194756 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

Top
(2S,3aS,6R,7aS)-N-[(2S,3S)-1-carbamimidoyl-2-methoxypiperidin-3-yl]-1-[(2R)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
(2S,3aS,6R,7aS)-N-((2S,3S)-1-carbamimidoyl-2-methoxypiperidin-3-yl)-1-((2R)-2-(((2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl)amino)-4-methylpentanoyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
RefChem:109945
CHEBI:212502

2D Structure

Top
2D Structure of Aeruginosin LH650B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8745 87.45%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5488 54.88%
OATP2B1 inhibitior - 0.7119 71.19%
OATP1B1 inhibitior + 0.8495 84.95%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6163 61.63%
P-glycoprotein inhibitior + 0.6592 65.92%
P-glycoprotein substrate + 0.8581 85.81%
CYP3A4 substrate + 0.7412 74.12%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate - 0.7929 79.29%
CYP3A4 inhibition - 0.5669 56.69%
CYP2C9 inhibition - 0.7111 71.11%
CYP2C19 inhibition - 0.6811 68.11%
CYP2D6 inhibition - 0.8238 82.38%
CYP1A2 inhibition - 0.8039 80.39%
CYP2C8 inhibition + 0.6439 64.39%
CYP inhibitory promiscuity - 0.9273 92.73%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5788 57.88%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9370 93.70%
Skin irritation - 0.7625 76.25%
Skin corrosion - 0.9231 92.31%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7202 72.02%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5148 51.48%
skin sensitisation - 0.8465 84.65%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8395 83.95%
Acute Oral Toxicity (c) III 0.6039 60.39%
Estrogen receptor binding + 0.8686 86.86%
Androgen receptor binding + 0.6992 69.92%
Thyroid receptor binding + 0.5533 55.33%
Glucocorticoid receptor binding + 0.7346 73.46%
Aromatase binding + 0.7047 70.47%
PPAR gamma + 0.7489 74.89%
Honey bee toxicity - 0.7039 70.39%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5505 55.05%
Fish aquatic toxicity + 0.9072 90.72%

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 99.45% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.32% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.92% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.32% 91.11%
CHEMBL4208 P20618 Proteasome component C5 96.59% 90.00%
CHEMBL3837 P07711 Cathepsin L 95.86% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.71% 98.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.20% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 94.95% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.13% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.80% 91.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.79% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.65% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.40% 97.14%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 91.38% 95.34%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.63% 99.15%
CHEMBL204 P00734 Thrombin 90.58% 96.01%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.20% 100.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 90.18% 96.03%
CHEMBL237 P41145 Kappa opioid receptor 89.48% 98.10%
CHEMBL2514 O95665 Neurotensin receptor 2 88.63% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.26% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.08% 92.29%
CHEMBL238 Q01959 Dopamine transporter 88.04% 95.88%
CHEMBL5028 O14672 ADAM10 87.56% 97.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.39% 96.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.07% 96.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.96% 95.58%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 84.60% 97.98%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 84.52% 96.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.32% 100.00%
CHEMBL236 P41143 Delta opioid receptor 84.07% 99.35%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.96% 97.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.79% 95.50%
CHEMBL3202 P48147 Prolyl endopeptidase 82.69% 90.65%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.48% 97.50%
CHEMBL3691 Q13822 Autotaxin 82.41% 96.39%
CHEMBL1801 P00747 Plasminogen 82.32% 92.44%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.24% 85.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.78% 99.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.64% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.48% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.91% 96.00%
CHEMBL4040 P28482 MAP kinase ERK2 80.27% 83.82%

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 146683629
LOTUS LTS0241030
wikiData Q105145522