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suberedamine 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 e42c2e0e-52b7-4bd8-9476-8f25e54684e8
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)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-(methylamino)propanamide
SMILES (Canonical) CNC(CC1=CC(=C(C=C1)OC)Br)C(=O)NCCC2=CC(=C(C(=C2)Br)OCCCN(C)C)Br
SMILES (Isomeric) CN[C@@H](CC1=CC(=C(C=C1)OC)Br)C(=O)NCCC2=CC(=C(C(=C2)Br)OCCCN(C)C)Br
InChI InChI=1S/C24H32Br3N3O3/c1-28-21(15-16-6-7-22(32-4)18(25)12-16)24(31)29-9-8-17-13-19(26)23(20(27)14-17)33-11-5-10-30(2)3/h6-7,12-14,21,28H,5,8-11,15H2,1-4H3,(H,29,31)/t21-/m0/s1
InChI Key MNNHZXNEKPRDII-NRFANRHFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H32Br3N3O3
Molecular Weight 650.20 g/mol
Exact Mass 648.99733 g/mol
Topological Polar Surface Area (TPSA) 62.80 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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Subderedamine B
CHEMBL465833
DTXSID901336057
(2S)-3-(3-bromo-4-methoxy-phenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-(methylamino)propanamide
(2S)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-(methylamino)propanamide

2D Structure

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2D Structure of suberedamine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9754 97.54%
Caco-2 - 0.6512 65.12%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.7510 75.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8980 89.80%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9578 95.78%
P-glycoprotein inhibitior + 0.6716 67.16%
P-glycoprotein substrate + 0.7549 75.49%
CYP3A4 substrate + 0.7096 70.96%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate + 0.5088 50.88%
CYP3A4 inhibition - 0.5203 52.03%
CYP2C9 inhibition - 0.8104 81.04%
CYP2C19 inhibition - 0.6853 68.53%
CYP2D6 inhibition + 0.5545 55.45%
CYP1A2 inhibition - 0.5617 56.17%
CYP2C8 inhibition + 0.6894 68.94%
CYP inhibitory promiscuity - 0.5568 55.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7759 77.59%
Carcinogenicity (trinary) Non-required 0.6418 64.18%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9705 97.05%
Skin irritation - 0.7705 77.05%
Skin corrosion - 0.9213 92.13%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9187 91.87%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5696 56.96%
skin sensitisation - 0.8375 83.75%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9598 95.98%
Acute Oral Toxicity (c) III 0.6719 67.19%
Estrogen receptor binding + 0.5798 57.98%
Androgen receptor binding + 0.6213 62.13%
Thyroid receptor binding + 0.5915 59.15%
Glucocorticoid receptor binding - 0.4726 47.26%
Aromatase binding + 0.5232 52.32%
PPAR gamma + 0.6579 65.79%
Honey bee toxicity - 0.8156 81.56%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5454 54.54%
Fish aquatic toxicity + 0.9402 94.02%

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 98.68% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.68% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 95.99% 90.20%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.49% 95.17%
CHEMBL240 Q12809 HERG 92.24% 89.76%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.57% 94.00%
CHEMBL2535 P11166 Glucose transporter 89.78% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.66% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.63% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.63% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.99% 95.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.66% 85.31%
CHEMBL4040 P28482 MAP kinase ERK2 85.83% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.55% 94.45%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.21% 89.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.11% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.00% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.01% 96.95%
CHEMBL4208 P20618 Proteasome component C5 83.00% 90.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.67% 89.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.39% 92.29%
CHEMBL3891 P07384 Calpain 1 82.00% 93.04%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.96% 94.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.61% 95.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.30% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.21% 95.89%

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 10258717
LOTUS LTS0045571
wikiData Q105168481