PlantaeDB Logo
Login Sign-up

Aeruginosin LH606

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 58b698c0-02a7-4c99-bbcf-da2105d68fdc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S,3aS,6R,7aS)-N-(1-carbamimidoylpyrrolidin-2-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) CC(C)CC(C(=O)N1C2CC(CCC2CC1C(=O)NC3CCCN3C(=N)N)O)NC(=O)C(CC4=CC(=C(C=C4)O)Cl)O
SMILES (Isomeric) CC(C)C[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NC3CCCN3C(=N)N)O)NC(=O)[C@@H](CC4=CC(=C(C=C4)O)Cl)O
InChI InChI=1S/C29H43ClN6O6/c1-15(2)10-20(33-27(41)24(39)12-16-5-8-23(38)19(30)11-16)28(42)36-21-14-18(37)7-6-17(21)13-22(36)26(40)34-25-4-3-9-35(25)29(31)32/h5,8,11,15,17-18,20-22,24-25,37-39H,3-4,6-7,9-10,12-14H2,1-2H3,(H3,31,32)(H,33,41)(H,34,40)/t17-,18+,20+,21-,22-,24+,25?/m0/s1
InChI Key VTKSRNODZPGCEU-ZNLUQXHSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H43ClN6O6
Molecular Weight 607.10 g/mol
Exact Mass 606.2932608 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

Top
DTXSID401047809

2D Structure

Top
2D Structure of Aeruginosin LH606

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9633 96.33%
Caco-2 - 0.8763 87.63%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4640 46.40%
OATP2B1 inhibitior - 0.8543 85.43%
OATP1B1 inhibitior + 0.8504 85.04%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8551 85.51%
P-glycoprotein inhibitior + 0.6558 65.58%
P-glycoprotein substrate + 0.8595 85.95%
CYP3A4 substrate + 0.7267 72.67%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate - 0.7656 76.56%
CYP3A4 inhibition - 0.8098 80.98%
CYP2C9 inhibition - 0.7402 74.02%
CYP2C19 inhibition - 0.6580 65.80%
CYP2D6 inhibition - 0.8510 85.10%
CYP1A2 inhibition - 0.7829 78.29%
CYP2C8 inhibition + 0.5654 56.54%
CYP inhibitory promiscuity - 0.8612 86.12%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5912 59.12%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9448 94.48%
Skin irritation - 0.7602 76.02%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5674 56.74%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8325 83.25%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.8815 88.15%
Acute Oral Toxicity (c) III 0.6104 61.04%
Estrogen receptor binding + 0.8007 80.07%
Androgen receptor binding + 0.7208 72.08%
Thyroid receptor binding + 0.5222 52.22%
Glucocorticoid receptor binding + 0.7027 70.27%
Aromatase binding + 0.6191 61.91%
PPAR gamma + 0.7514 75.14%
Honey bee toxicity - 0.7590 75.90%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5705 57.05%
Fish aquatic toxicity + 0.9440 94.40%

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 99.46% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.46% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.63% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.95% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.79% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.07% 98.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.49% 90.71%
CHEMBL4208 P20618 Proteasome component C5 95.59% 90.00%
CHEMBL3837 P07711 Cathepsin L 94.54% 96.61%
CHEMBL204 P00734 Thrombin 93.59% 96.01%
CHEMBL340 P08684 Cytochrome P450 3A4 93.36% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.23% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.79% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 92.22% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 91.96% 95.34%
CHEMBL238 Q01959 Dopamine transporter 91.84% 95.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.38% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.21% 95.56%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 90.97% 96.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.53% 100.00%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 89.42% 97.98%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.42% 97.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.95% 99.15%
CHEMBL237 P41145 Kappa opioid receptor 88.70% 98.10%
CHEMBL5028 O14672 ADAM10 88.25% 97.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.79% 92.29%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.97% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.66% 91.03%
CHEMBL3691 Q13822 Autotaxin 86.10% 96.39%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.48% 89.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.47% 96.47%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.39% 90.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.35% 96.21%
CHEMBL205 P00918 Carbonic anhydrase II 85.24% 98.44%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.43% 97.50%
CHEMBL236 P41143 Delta opioid receptor 84.40% 99.35%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.10% 90.08%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.66% 91.76%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 83.63% 96.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.57% 96.90%
CHEMBL3384 Q16512 Protein kinase N1 83.52% 80.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.26% 97.64%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.09% 95.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.97% 85.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.76% 85.11%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.63% 90.24%
CHEMBL3202 P48147 Prolyl endopeptidase 81.11% 90.65%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.14% 96.00%

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 101884819
LOTUS LTS0097466
wikiData Q105292809