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Eusynstyelamide A

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 3562400c-fcc8-4e30-a726-b71519a6a7cc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name (2R,3R,4S)-3,4-bis[(6-bromo-1H-indol-3-yl)methyl]-N,1-bis[4-(diaminomethylideneamino)butyl]-2,4-dihydroxy-5-oxopyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H42Br2N10O4/c34-21-5-7-23-19(17-43-25(23)14-21)13-27-32(48,16-20-18-44-26-15-22(35)6-8-24(20)26)29(47)45(12-4-3-11-42-31(38)39)33(27,49)28(46)40-9-1-2-10-41-30(36)37/h5-8,14-15,17-18,27,43-44,48-49H,1-4,9-13,16H2,(H,40,46)(H4,36,37,41)(H4,38,39,42)/t27-,32+,33-/m1/s1
InChI Key FWIZAEZOEFOBCD-UKOABYEESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C33H42Br2N10O4
Molecular Weight 802.60 g/mol
Exact Mass 802.17368 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.06
H-Bond Acceptor 6
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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RefChem:139585
(2R,3R,4S)-3,4-bis((6-bromo-1H-indol-3-yl)methyl)-N,1-bis(4-(diaminomethylideneamino)butyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboxamide
CHEMBL2021444
BDBM50414553

2D Structure

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2D Structure of Eusynstyelamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8963 89.63%
Caco-2 - 0.8710 87.10%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.3806 38.06%
OATP2B1 inhibitior - 0.7175 71.75%
OATP1B1 inhibitior + 0.9069 90.69%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9702 97.02%
P-glycoprotein inhibitior + 0.7709 77.09%
P-glycoprotein substrate + 0.7982 79.82%
CYP3A4 substrate + 0.6753 67.53%
CYP2C9 substrate - 0.8173 81.73%
CYP2D6 substrate - 0.8151 81.51%
CYP3A4 inhibition - 0.6155 61.55%
CYP2C9 inhibition - 0.7828 78.28%
CYP2C19 inhibition - 0.7545 75.45%
CYP2D6 inhibition - 0.8343 83.43%
CYP1A2 inhibition - 0.7593 75.93%
CYP2C8 inhibition + 0.5112 51.12%
CYP inhibitory promiscuity - 0.8536 85.36%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5331 53.31%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9220 92.20%
Skin irritation - 0.7543 75.43%
Skin corrosion - 0.9207 92.07%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6489 64.89%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6092 60.92%
skin sensitisation - 0.8358 83.58%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.9183 91.83%
Acute Oral Toxicity (c) III 0.5741 57.41%
Estrogen receptor binding + 0.7212 72.12%
Androgen receptor binding + 0.7124 71.24%
Thyroid receptor binding + 0.5802 58.02%
Glucocorticoid receptor binding + 0.6563 65.63%
Aromatase binding + 0.6378 63.78%
PPAR gamma + 0.6522 65.22%
Honey bee toxicity - 0.7680 76.80%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.3942 39.42%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.80% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.75% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.85% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.56% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 97.37% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.07% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.59% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.77% 94.00%
CHEMBL2535 P11166 Glucose transporter 90.28% 98.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.10% 92.88%
CHEMBL4208 P20618 Proteasome component C5 90.03% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.97% 94.75%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 88.20% 94.01%
CHEMBL4530 P00488 Coagulation factor XIII 87.97% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.96% 97.09%
CHEMBL4072 P07858 Cathepsin B 87.57% 93.67%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.72% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.41% 89.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.87% 83.10%
CHEMBL217 P14416 Dopamine D2 receptor 84.09% 95.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.01% 100.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.69% 90.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.25% 90.71%
CHEMBL1781 P11387 DNA topoisomerase I 82.36% 97.00%
CHEMBL1914 P06276 Butyrylcholinesterase 81.96% 95.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.60% 90.24%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 81.06% 81.14%
CHEMBL261 P00915 Carbonic anhydrase I 80.80% 96.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.79% 86.33%

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 70685495
LOTUS LTS0249051
wikiData Q105003312