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Suberedamine 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 6da5e7db-114c-490c-95dd-41945a48f3dc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
IUPAC Name (2S)-2-amino-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H30Br3N3O3/c1-29(2)9-4-10-32-22-18(25)12-16(13-19(22)26)7-8-28-23(30)20(27)14-15-5-6-21(31-3)17(24)11-15/h5-6,11-13,20H,4,7-10,14,27H2,1-3H3,(H,28,30)/t20-/m0/s1
InChI Key CPOMDHYOIBOZBW-FQEVSTJZSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C23H30Br3N3O3
Molecular Weight 636.20 g/mol
Exact Mass 634.98168 g/mol
Topological Polar Surface Area (TPSA) 76.80 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.54
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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Subderedamine A
CHEMBL464660
DTXSID201336056
(2S)-2-amino-3-(3-bromo-4-methoxy-phenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]propanamide
(2S)-2-amino-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]propanamide

2D Structure

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2D Structure of Suberedamine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9770 97.70%
Caco-2 - 0.6167 61.67%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.6104 61.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9224 92.24%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9280 92.80%
P-glycoprotein inhibitior + 0.6673 66.73%
P-glycoprotein substrate + 0.7897 78.97%
CYP3A4 substrate + 0.6935 69.35%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate + 0.4676 46.76%
CYP3A4 inhibition + 0.5078 50.78%
CYP2C9 inhibition - 0.8174 81.74%
CYP2C19 inhibition - 0.6855 68.55%
CYP2D6 inhibition + 0.5544 55.44%
CYP1A2 inhibition - 0.5845 58.45%
CYP2C8 inhibition + 0.6681 66.81%
CYP inhibitory promiscuity - 0.6255 62.55%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7659 76.59%
Carcinogenicity (trinary) Non-required 0.6287 62.87%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9724 97.24%
Skin irritation - 0.7683 76.83%
Skin corrosion - 0.9155 91.55%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9451 94.51%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5071 50.71%
skin sensitisation - 0.8351 83.51%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9771 97.71%
Acute Oral Toxicity (c) III 0.6706 67.06%
Estrogen receptor binding + 0.6464 64.64%
Androgen receptor binding + 0.6524 65.24%
Thyroid receptor binding + 0.5991 59.91%
Glucocorticoid receptor binding + 0.5607 56.07%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6297 62.97%
Honey bee toxicity - 0.8640 86.40%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6054 60.54%
Fish aquatic toxicity + 0.9151 91.51%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.12% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.66% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 94.80% 90.20%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.24% 92.29%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.48% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.01% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.47% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.03% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.44% 97.21%
CHEMBL2535 P11166 Glucose transporter 89.79% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.85% 91.11%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.71% 89.67%
CHEMBL3401 O75469 Pregnane X receptor 88.08% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.58% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.71% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.07% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.90% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.70% 86.33%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 83.80% 94.01%
CHEMBL249 P25103 Neurokinin 1 receptor 82.53% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.39% 94.33%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.32% 95.34%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.58% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.46% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.42% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.28% 85.31%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.24% 90.24%

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 10484217
LOTUS LTS0097830
wikiData Q104967683