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Aeruginoguanidine 98-C

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 3f3d4c4e-0ee4-4d79-9e8b-c9ea1166eceb
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name [4-[(1R,2R)-2-[[(2S)-2-[[(2S)-5-[[N'-[(2Z)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]carbamimidoyl]amino]-2-(methylamino)pentanoyl]-methylamino]-5-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]pentanoyl]amino]-1-sulfooxypropyl]-2-(sulfooxymethyl)phenyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H67N9O15S3/c1-25(2)17-21-45-38(40)44-20-10-12-32(48(8)37(51)31(42-7)11-9-19-43-39(41)46-22-18-27(5)13-15-33(49)26(3)4)36(50)47-28(6)35(63-66(58,59)60)29-14-16-34(62-65(55,56)57)30(23-29)24-61-64(52,53)54/h14,16-18,23,28,31-33,35,42,49H,3,9-13,15,19-22,24H2,1-2,4-8H3,(H,47,50)(H3,40,44,45)(H3,41,43,46)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b27-18-/t28-,31+,32+,33?,35+/m1/s1
InChI Key KCMMTAKLPUUDDC-PWVVLFCASA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C39H67N9O15S3
Molecular Weight 998.20 g/mol
Exact Mass 997.39187598 g/mol
Topological Polar Surface Area (TPSA) 398.00 Ų
XlogP -1.50
Atomic LogP (AlogP) 0.97
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 30

Synonyms

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Aeruginoguanidine 98-C
DTXSID301335437
167289-60-3

2D Structure

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2D Structure of Aeruginoguanidine 98-C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8871 88.71%
Caco-2 - 0.8581 85.81%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5708 57.08%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.8486 84.86%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.6854 68.54%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8127 81.27%
P-glycoprotein inhibitior + 0.7490 74.90%
P-glycoprotein substrate + 0.8517 85.17%
CYP3A4 substrate + 0.7264 72.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7630 76.30%
CYP3A4 inhibition - 0.8125 81.25%
CYP2C9 inhibition - 0.6999 69.99%
CYP2C19 inhibition - 0.6655 66.55%
CYP2D6 inhibition - 0.8444 84.44%
CYP1A2 inhibition - 0.7090 70.90%
CYP2C8 inhibition + 0.6530 65.30%
CYP inhibitory promiscuity - 0.9194 91.94%
UGT catelyzed + 0.6159 61.59%
Carcinogenicity (binary) - 0.5000 50.00%
Carcinogenicity (trinary) Non-required 0.6011 60.11%
Eye corrosion - 0.9759 97.59%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.7578 75.78%
Skin corrosion - 0.9052 90.52%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6429 64.29%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8169 81.69%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.5549 55.49%
Acute Oral Toxicity (c) III 0.5765 57.65%
Estrogen receptor binding + 0.7799 77.99%
Androgen receptor binding + 0.7362 73.62%
Thyroid receptor binding + 0.6339 63.39%
Glucocorticoid receptor binding + 0.6637 66.37%
Aromatase binding + 0.6820 68.20%
PPAR gamma + 0.7842 78.42%
Honey bee toxicity - 0.6246 62.46%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9822 98.22%

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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.97% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.60% 85.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.19% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.17% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 95.28% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.27% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.74% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.57% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 92.89% 91.19%
CHEMBL1255126 O15151 Protein Mdm4 92.43% 90.20%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.08% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 91.92% 98.59%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.75% 96.95%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 90.36% 92.68%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.32% 96.90%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.69% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.26% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.17% 96.38%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.95% 90.24%
CHEMBL2514 O95665 Neurotensin receptor 2 87.30% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.95% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.94% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.63% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.08% 94.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.84% 97.23%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.97% 82.50%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.43% 96.25%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.22% 85.00%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 81.95% 88.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.37% 93.10%
CHEMBL4208 P20618 Proteasome component C5 80.88% 90.00%
CHEMBL5028 O14672 ADAM10 80.61% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10033948
LOTUS LTS0028859
wikiData Q77384054