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Eusynstyelamide

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 6c479af0-81e2-4162-905d-2b151ccd8459
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives > Indole-3-acetic acid derivatives
IUPAC Name 3-(6-bromo-1H-indol-3-yl)-2-[(6-bromo-1H-indol-3-yl)methyl]-N,N'-bis[4-(diaminomethylideneamino)butyl]-2,4,4-trihydroxypentanediamide
SMILES (Canonical) C1=CC2=C(C=C1Br)NC=C2CC(C(C3=CNC4=C3C=CC(=C4)Br)C(C(=O)NCCCCN=C(N)N)(O)O)(C(=O)NCCCCN=C(N)N)O
SMILES (Isomeric) C1=CC2=C(C=C1Br)NC=C2CC(C(C3=CNC4=C3C=CC(=C4)Br)C(C(=O)NCCCCN=C(N)N)(O)O)(C(=O)NCCCCN=C(N)N)O
InChI InChI=1S/C32H42Br2N10O5/c33-19-5-7-21-18(16-43-24(21)13-19)15-31(47,27(45)39-9-1-3-11-41-29(35)36)26(23-17-44-25-14-20(34)6-8-22(23)25)32(48,49)28(46)40-10-2-4-12-42-30(37)38/h5-8,13-14,16-17,26,43-44,47-49H,1-4,9-12,15H2,(H,39,45)(H,40,46)(H4,35,36,41)(H4,37,38,42)
InChI Key WZUZGLZZNWYREM-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42Br2N10O5
Molecular Weight 806.50 g/mol
Exact Mass 806.16859 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.25
H-Bond Acceptor 7
H-Bond Donor 11
Rotatable Bonds 17

Synonyms

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3-(6-bromo-1H-indol-3-yl)-2-((6-bromo-1H-indol-3-yl)methyl)-N,N'-bis(4-(diaminomethylideneamino)butyl)-2,4,4-trihydroxypentanediamide
3-(6-bromo-1H-indol-3-yl)-2-[(6-bromo-1H-indol-3-yl)methyl]-N,N'-bis[4-(diaminomethylideneamino)butyl]-2,4,4-trihydroxypentanediamide
RefChem:139584
CHEMBL504686

2D Structure

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2D Structure of Eusynstyelamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7628 76.28%
Caco-2 - 0.8729 87.29%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5373 53.73%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.9069 90.69%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.6409 64.09%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9860 98.60%
P-glycoprotein inhibitior + 0.7660 76.60%
P-glycoprotein substrate + 0.6802 68.02%
CYP3A4 substrate + 0.6069 60.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7993 79.93%
CYP3A4 inhibition - 0.7949 79.49%
CYP2C9 inhibition - 0.7431 74.31%
CYP2C19 inhibition - 0.6920 69.20%
CYP2D6 inhibition - 0.8149 81.49%
CYP1A2 inhibition - 0.7343 73.43%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8015 80.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5164 51.64%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9202 92.02%
Skin irritation - 0.7664 76.64%
Skin corrosion - 0.9213 92.13%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6592 65.92%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8297 82.97%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9386 93.86%
Acute Oral Toxicity (c) III 0.5770 57.70%
Estrogen receptor binding + 0.7341 73.41%
Androgen receptor binding + 0.7189 71.89%
Thyroid receptor binding + 0.5586 55.86%
Glucocorticoid receptor binding + 0.6226 62.26%
Aromatase binding + 0.6703 67.03%
PPAR gamma + 0.6964 69.64%
Honey bee toxicity - 0.8483 84.83%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.3969 39.69%

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 99.72% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.98% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.51% 98.95%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 94.56% 83.10%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.62% 89.62%
CHEMBL2535 P11166 Glucose transporter 92.79% 98.75%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.19% 97.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.91% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.06% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.74% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 86.20% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.83% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.58% 93.03%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.45% 100.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 84.46% 93.81%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.84% 94.00%
CHEMBL4581 P52732 Kinesin-like protein 1 83.84% 93.18%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.42% 92.88%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.82% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.04% 100.00%

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 23427997
LOTUS LTS0049728
wikiData Q104400785