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Aeruginosin GE730

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 2a979e1f-b6c6-4a00-ac00-3e1ed1450036
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-1-[(2R,3S)-2-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES (Canonical) CCC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)O)NC(=O)C(CC3=CC(=C(C(=C3)Br)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)O)NC(=O)[C@@H](CC3=CC(=C(C(=C3)Br)O)Br)O
InChI InChI=1S/C29H44Br2N6O6/c1-3-15(2)24(36-27(42)23(39)12-16-10-19(30)25(40)20(31)11-16)28(43)37-21-14-18(38)7-6-17(21)13-22(37)26(41)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-40H,3-9,12-14H2,1-2H3,(H,34,41)(H,36,42)(H4,32,33,35)/t15-,17-,18+,21-,22-,23+,24+/m0/s1
InChI Key HLHFYIIZYTUCEC-GPSFYHMWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H44Br2N6O6
Molecular Weight 732.50 g/mol
Exact Mass 732.16686 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.65
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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CHEMBL2207401
DTXSID801335232

2D Structure

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2D Structure of Aeruginosin GE730

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9723 97.23%
Caco-2 - 0.8572 85.72%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5073 50.73%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8174 81.74%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.4683 46.83%
P-glycoprotein inhibitior + 0.6490 64.90%
P-glycoprotein substrate + 0.8900 89.00%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate - 0.7568 75.68%
CYP3A4 inhibition - 0.5945 59.45%
CYP2C9 inhibition - 0.7495 74.95%
CYP2C19 inhibition - 0.6543 65.43%
CYP2D6 inhibition - 0.8373 83.73%
CYP1A2 inhibition - 0.7780 77.80%
CYP2C8 inhibition + 0.5483 54.83%
CYP inhibitory promiscuity - 0.8316 83.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8121 81.21%
Carcinogenicity (trinary) Non-required 0.5743 57.43%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9351 93.51%
Skin irritation - 0.7622 76.22%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3972 39.72%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5212 52.12%
skin sensitisation - 0.8438 84.38%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9622 96.22%
Acute Oral Toxicity (c) III 0.6027 60.27%
Estrogen receptor binding + 0.7821 78.21%
Androgen receptor binding + 0.6971 69.71%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5843 58.43%
Aromatase binding + 0.6180 61.80%
PPAR gamma + 0.6148 61.48%
Honey bee toxicity - 0.7928 79.28%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9134 91.34%

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 99.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.32% 96.09%
CHEMBL204 P00734 Thrombin 99.24% 96.01%
CHEMBL4072 P07858 Cathepsin B 98.91% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.60% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.74% 90.71%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 96.47% 88.33%
CHEMBL4040 P28482 MAP kinase ERK2 95.72% 83.82%
CHEMBL2514 O95665 Neurotensin receptor 2 95.38% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 95.12% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.02% 98.33%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 93.40% 83.65%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.01% 97.21%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 92.29% 95.34%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 91.94% 90.48%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.77% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.25% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.41% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.26% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.19% 95.58%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.83% 92.88%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.60% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.55% 97.23%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.88% 97.29%
CHEMBL4123 P30989 Neurotensin receptor 1 88.81% 96.67%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 88.64% 81.88%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.50% 85.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.06% 95.89%
CHEMBL5646 Q6L5J4 FML2_HUMAN 87.75% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.43% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.26% 91.19%
CHEMBL4208 P20618 Proteasome component C5 87.16% 90.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.69% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.44% 90.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.24% 97.50%
CHEMBL5028 O14672 ADAM10 85.77% 97.50%
CHEMBL2535 P11166 Glucose transporter 85.70% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.14% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.08% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.36% 96.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.88% 83.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.85% 93.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.58% 96.25%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.40% 96.37%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.07% 96.61%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.02% 89.62%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 82.90% 80.00%
CHEMBL4581 P52732 Kinesin-like protein 1 81.74% 93.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.53% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.51% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.46% 89.34%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.96% 94.66%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 80.73% 96.67%
CHEMBL238 Q01959 Dopamine transporter 80.09% 95.88%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.04% 87.16%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.01% 85.11%

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 71452508
LOTUS LTS0241969
wikiData Q75056271