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Aeruginosin GH553

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 f3bf32ef-10f8-49c9-ae82-5a10d751141c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name [(2R,3aR,6R,7aR)-2-carbamoyl-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H35N3O8/c1-16(33)40-22-11-6-19-14-25(27(30)37)32(24(19)15-22)29(39)23(12-17-2-7-20(34)8-3-17)31-28(38)26(36)13-18-4-9-21(35)10-5-18/h2-5,7-10,19,22-26,34-36H,6,11-15H2,1H3,(H2,30,37)(H,31,38)/t19-,22-,23-,24-,25-,26+/m1/s1
InChI Key BUDABURPHLLGEK-MKDQKPEESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C29H35N3O8
Molecular Weight 553.60 g/mol
Exact Mass 553.24241508 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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[(2R,3aR,6R,7aR)-2-carbamoyl-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] acetate
((2R,3aR,6R,7aR)-2-carbamoyl-1-((2R)-2-(((2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl)amino)-3-(4-hydroxyphenyl)propanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl) acetate
RefChem:109935
CHEMBL2011690
CHEBI:204263
DTXSID901046787
BDBM50491918

2D Structure

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2D Structure of Aeruginosin GH553

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8285 82.85%
Caco-2 - 0.8804 88.04%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.6881 68.81%
OATP2B1 inhibitior - 0.7136 71.36%
OATP1B1 inhibitior + 0.9050 90.50%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8390 83.90%
BSEP inhibitior + 0.8421 84.21%
P-glycoprotein inhibitior + 0.7148 71.48%
P-glycoprotein substrate + 0.7912 79.12%
CYP3A4 substrate + 0.6944 69.44%
CYP2C9 substrate - 0.5947 59.47%
CYP2D6 substrate - 0.7871 78.71%
CYP3A4 inhibition - 0.5739 57.39%
CYP2C9 inhibition - 0.8003 80.03%
CYP2C19 inhibition - 0.7774 77.74%
CYP2D6 inhibition - 0.9236 92.36%
CYP1A2 inhibition - 0.9076 90.76%
CYP2C8 inhibition - 0.6450 64.50%
CYP inhibitory promiscuity - 0.7540 75.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5629 56.29%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9484 94.84%
Skin irritation - 0.8050 80.50%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3971 39.71%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6059 60.59%
skin sensitisation - 0.9088 90.88%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.4933 49.33%
Acute Oral Toxicity (c) III 0.7189 71.89%
Estrogen receptor binding + 0.6988 69.88%
Androgen receptor binding + 0.6976 69.76%
Thyroid receptor binding - 0.5193 51.93%
Glucocorticoid receptor binding + 0.6468 64.68%
Aromatase binding - 0.5366 53.66%
PPAR gamma + 0.6497 64.97%
Honey bee toxicity - 0.7335 73.35%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8856 88.56%

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 99.43% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.21% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.87% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.91% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.43% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.38% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.19% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 93.88% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.09% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.32% 99.17%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 88.94% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.79% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 87.74% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.64% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.96% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.42% 100.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.26% 82.86%
CHEMBL1808 P12821 Angiotensin-converting enzyme 82.95% 93.39%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.52% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.31% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.01% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.86% 95.58%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.55% 98.33%

Plants that contains it

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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

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PubChem 70687366
LOTUS LTS0255613
wikiData Q77384878