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Aeruginosin 98-b

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 8a9e8645-04a3-4b44-b8da-5ce1f6bc60f4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name [(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R,3R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-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)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)O
InChI InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19+,21-,22+,23+,24-,25-/m1/s1
InChI Key WZVRXEOKWMIDDV-HTKJFTDNSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46N6O9S
Molecular Weight 654.80 g/mol
Exact Mass 654.30469824 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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Aeruginosin 98B
1aq7
DB04391
[(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R,3R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate

2D Structure

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2D Structure of Aeruginosin 98-b

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8543 85.43%
Caco-2 - 0.8653 86.53%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.3670 36.70%
OATP2B1 inhibitior - 0.7103 71.03%
OATP1B1 inhibitior + 0.8382 83.82%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8421 84.21%
P-glycoprotein inhibitior + 0.7011 70.11%
P-glycoprotein substrate + 0.8852 88.52%
CYP3A4 substrate + 0.7157 71.57%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.7734 77.34%
CYP3A4 inhibition - 0.7788 77.88%
CYP2C9 inhibition - 0.7596 75.96%
CYP2C19 inhibition - 0.7238 72.38%
CYP2D6 inhibition - 0.8665 86.65%
CYP1A2 inhibition - 0.7968 79.68%
CYP2C8 inhibition + 0.6065 60.65%
CYP inhibitory promiscuity - 0.9114 91.14%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5035 50.35%
Carcinogenicity (trinary) Non-required 0.5974 59.74%
Eye corrosion - 0.9778 97.78%
Eye irritation - 0.9362 93.62%
Skin irritation - 0.7580 75.80%
Skin corrosion - 0.9108 91.08%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5161 51.61%
Micronuclear + 0.9300 93.00%
Hepatotoxicity - 0.5798 57.98%
skin sensitisation - 0.8346 83.46%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8024 80.24%
Acute Oral Toxicity (c) III 0.5778 57.78%
Estrogen receptor binding + 0.7973 79.73%
Androgen receptor binding + 0.6499 64.99%
Thyroid receptor binding + 0.5440 54.40%
Glucocorticoid receptor binding + 0.6436 64.36%
Aromatase binding + 0.6143 61.43%
PPAR gamma + 0.7325 73.25%
Honey bee toxicity - 0.7517 75.17%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9219 92.19%

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 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.60% 93.67%
CHEMBL4040 P28482 MAP kinase ERK2 97.46% 83.82%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.11% 85.31%
CHEMBL2514 O95665 Neurotensin receptor 2 96.49% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.79% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.68% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 94.41% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.16% 100.00%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 93.89% 88.33%
CHEMBL204 P00734 Thrombin 93.40% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.33% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.11% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 92.08% 98.59%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.82% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.65% 98.05%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.26% 96.38%
CHEMBL261 P00915 Carbonic anhydrase I 91.04% 96.76%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.02% 93.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 90.62% 96.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.59% 97.29%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 89.26% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.24% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.78% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.73% 91.11%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.32% 95.34%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.16% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.83% 97.50%
CHEMBL5646 Q6L5J4 FML2_HUMAN 86.67% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.32% 96.00%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 86.31% 94.36%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.09% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.02% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.12% 99.17%
CHEMBL4123 P30989 Neurotensin receptor 1 84.58% 96.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.26% 97.25%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.95% 96.67%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.64% 90.24%
CHEMBL2535 P11166 Glucose transporter 83.09% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.72% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.39% 98.33%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 81.91% 97.53%
CHEMBL1808 P12821 Angiotensin-converting enzyme 81.90% 93.39%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.77% 96.90%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.72% 89.67%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.35% 96.37%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.51% 97.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.11% 90.08%

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 444346
LOTUS LTS0111311
wikiData Q105323576