PlantaeDB Logo
Login Sign-up

Aeruginosin 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

Top
Internal ID 00f6775f-e799-4980-b550-4303efb84303
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name [(2S,3aS,6R,7aS)-1-[(2R,3R)-2-[[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
SMILES (Canonical) CCC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)C(CC3=CC(=C(C=C3)O)Br)O
SMILES (Isomeric) CC[C@@H](C)[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)[C@@H](CC3=CC(=C(C=C3)O)Br)O
InChI InChI=1S/C29H45BrN6O9S/c1-3-16(2)25(35-27(40)24(38)13-17-6-9-23(37)20(30)12-17)28(41)36-21-15-19(45-46(42,43)44)8-7-18(21)14-22(36)26(39)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-38H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t16-,18+,19-,21+,22+,24-,25-/m1/s1
InChI Key JDIQMZJCZUMKHX-SBEPJQGCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C29H45BrN6O9S
Molecular Weight 733.70 g/mol
Exact Mass 732.21521 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.72
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Aeruginosin 98-C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9190 91.90%
Caco-2 - 0.8667 86.67%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.3722 37.22%
OATP2B1 inhibitior - 0.7105 71.05%
OATP1B1 inhibitior + 0.8408 84.08%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.7261 72.61%
P-glycoprotein inhibitior + 0.7016 70.16%
P-glycoprotein substrate + 0.8579 85.79%
CYP3A4 substrate + 0.7142 71.42%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate - 0.7820 78.20%
CYP3A4 inhibition - 0.6159 61.59%
CYP2C9 inhibition - 0.6958 69.58%
CYP2C19 inhibition - 0.6450 64.50%
CYP2D6 inhibition - 0.8398 83.98%
CYP1A2 inhibition - 0.7271 72.71%
CYP2C8 inhibition + 0.6401 64.01%
CYP inhibitory promiscuity - 0.7303 73.03%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) + 0.5065 50.65%
Carcinogenicity (trinary) Non-required 0.5759 57.59%
Eye corrosion - 0.9763 97.63%
Eye irritation - 0.9297 92.97%
Skin irritation - 0.7541 75.41%
Skin corrosion - 0.9092 90.92%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5345 53.45%
Micronuclear + 0.9300 93.00%
Hepatotoxicity - 0.5621 56.21%
skin sensitisation - 0.8257 82.57%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9027 90.27%
Acute Oral Toxicity (c) III 0.5708 57.08%
Estrogen receptor binding + 0.8215 82.15%
Androgen receptor binding + 0.6820 68.20%
Thyroid receptor binding + 0.5422 54.22%
Glucocorticoid receptor binding + 0.6560 65.60%
Aromatase binding + 0.6352 63.52%
PPAR gamma + 0.7312 73.12%
Honey bee toxicity - 0.7397 73.97%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9724 97.24%

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 99.79% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.50% 96.09%
CHEMBL204 P00734 Thrombin 99.41% 96.01%
CHEMBL261 P00915 Carbonic anhydrase I 98.56% 96.76%
CHEMBL2179 P04062 Beta-glucocerebrosidase 98.26% 85.31%
CHEMBL4040 P28482 MAP kinase ERK2 97.82% 83.82%
CHEMBL4072 P07858 Cathepsin B 97.38% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.37% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.23% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.91% 94.45%
CHEMBL205 P00918 Carbonic anhydrase II 95.46% 98.44%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.86% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 94.46% 91.19%
CHEMBL2514 O95665 Neurotensin receptor 2 94.23% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.76% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.53% 98.05%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.74% 98.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.72% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.21% 95.56%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 91.93% 95.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.64% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.12% 93.56%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 91.02% 88.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.29% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.70% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.47% 97.21%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 89.38% 96.25%
CHEMBL3729 P22748 Carbonic anhydrase IV 88.90% 99.23%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.78% 94.66%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.27% 97.50%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.47% 90.24%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.38% 97.29%
CHEMBL5028 O14672 ADAM10 87.32% 97.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.57% 97.23%
CHEMBL255 P29275 Adenosine A2b receptor 86.54% 98.59%
CHEMBL5646 Q6L5J4 FML2_HUMAN 86.39% 100.00%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 86.32% 97.53%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.28% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.90% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.47% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.45% 93.03%
CHEMBL4123 P30989 Neurotensin receptor 1 84.38% 96.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.37% 94.33%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.04% 96.37%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.75% 97.25%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 83.20% 81.88%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.90% 95.58%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.76% 90.08%
CHEMBL4581 P52732 Kinesin-like protein 1 82.25% 93.18%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.89% 89.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.86% 95.89%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 81.80% 83.65%
CHEMBL2535 P11166 Glucose transporter 81.70% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.82% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.52% 97.14%

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 11803069
LOTUS LTS0002073
wikiData Q75059904