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Aeruginosin 298-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 83ea347a-47aa-4d64-9b33-bba4918292c6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H35N3O6/c1-13(2)9-18(26-23(32)21(30)10-14-3-6-16(28)7-4-14)24(33)27-19-12-17(29)8-5-15(19)11-20(27)22(25)31/h3-4,6-7,13,15,17-21,28-30H,5,8-12H2,1-2H3,(H2,25,31)(H,26,32)/t15-,17+,18+,19-,20-,21+/m0/s1
InChI Key FEBDAAYWFMTVBF-XDUBPDLBSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C24H35N3O6
Molecular Weight 461.60 g/mol
Exact Mass 461.25258584 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.44
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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Aeruginosin 298-B
DTXSID201047291
(2S,3aS,6R,7aS)-6-hydroxy-1-((2R)-2-(((2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl)amino)-4-methylpentanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
RefChem:109902
DTXCID401528900
(2S,3aS,6R,7aS)-6-hydroxy-1-(((R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl)-D-leucyl)octahydro-1H-indole-2-carboxamide
249282-92-6
CHEBI:201119

2D Structure

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2D Structure of Aeruginosin 298-B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9660 96.60%
Caco-2 - 0.8141 81.41%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7035 70.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8943 89.43%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8640 86.40%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.5556 55.56%
P-glycoprotein substrate + 0.8783 87.83%
CYP3A4 substrate + 0.6763 67.63%
CYP2C9 substrate + 0.5918 59.18%
CYP2D6 substrate - 0.7526 75.26%
CYP3A4 inhibition - 0.5758 57.58%
CYP2C9 inhibition - 0.8468 84.68%
CYP2C19 inhibition - 0.7654 76.54%
CYP2D6 inhibition - 0.9194 91.94%
CYP1A2 inhibition - 0.9267 92.67%
CYP2C8 inhibition - 0.6645 66.45%
CYP inhibitory promiscuity - 0.8780 87.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6218 62.18%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9726 97.26%
Skin irritation - 0.7928 79.28%
Skin corrosion - 0.9334 93.34%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5909 59.09%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8873 88.73%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8457 84.57%
Acute Oral Toxicity (c) III 0.7075 70.75%
Estrogen receptor binding + 0.6765 67.65%
Androgen receptor binding + 0.6723 67.23%
Thyroid receptor binding - 0.5058 50.58%
Glucocorticoid receptor binding + 0.5949 59.49%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.5440 54.40%
Honey bee toxicity - 0.8235 82.35%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8580 85.80%

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 99.67% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.32% 90.17%
CHEMBL3837 P07711 Cathepsin L 96.80% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.25% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.53% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 93.02% 83.82%
CHEMBL2514 O95665 Neurotensin receptor 2 92.22% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 91.73% 83.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.56% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.87% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.47% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.93% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.68% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.23% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.58% 93.10%
CHEMBL236 P41143 Delta opioid receptor 87.09% 99.35%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.69% 97.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.12% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.95% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 85.35% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.08% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.42% 98.05%
CHEMBL268 P43235 Cathepsin K 83.81% 96.85%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.46% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.38% 90.93%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 81.29% 96.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.14% 98.33%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 80.92% 92.80%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.44% 92.29%

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 102376881
LOTUS LTS0226307
wikiData Q77281303