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2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]ethanesulfonic acid

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 95ebb7c9-f840-41a0-b111-42d10997ff86
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name 2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]ethanesulfonic acid
SMILES (Canonical) CC(C=C(C)C=CC(=O)NCCS(=O)(=O)O)C(=O)C1=CC=C(C=C1)N(C)C
SMILES (Isomeric) C[C@H](/C=C(\C)/C=C/C(=O)NCCS(=O)(=O)O)C(=O)C1=CC=C(C=C1)N(C)C
InChI InChI=1S/C19H26N2O5S/c1-14(5-10-18(22)20-11-12-27(24,25)26)13-15(2)19(23)16-6-8-17(9-7-16)21(3)4/h5-10,13,15H,11-12H2,1-4H3,(H,20,22)(H,24,25,26)/b10-5+,14-13+/t15-/m1/s1
InChI Key PFWJROBANCEKNL-VVSSWBOGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H26N2O5S
Molecular Weight 394.50 g/mol
Exact Mass 394.15624311 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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JBIR-110
BDBM50379296

2D Structure

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2D Structure of 2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]ethanesulfonic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5624 56.24%
Caco-2 - 0.5986 59.86%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4957 49.57%
OATP2B1 inhibitior - 0.8540 85.40%
OATP1B1 inhibitior + 0.9060 90.60%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8995 89.95%
P-glycoprotein inhibitior + 0.6137 61.37%
P-glycoprotein substrate + 0.6019 60.19%
CYP3A4 substrate + 0.5376 53.76%
CYP2C9 substrate - 0.7984 79.84%
CYP2D6 substrate - 0.8443 84.43%
CYP3A4 inhibition - 0.9051 90.51%
CYP2C9 inhibition - 0.7090 70.90%
CYP2C19 inhibition - 0.7051 70.51%
CYP2D6 inhibition - 0.8503 85.03%
CYP1A2 inhibition - 0.7774 77.74%
CYP2C8 inhibition - 0.6608 66.08%
CYP inhibitory promiscuity - 0.8627 86.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6466 64.66%
Eye corrosion - 0.9687 96.87%
Eye irritation - 0.9479 94.79%
Skin irritation - 0.7694 76.94%
Skin corrosion - 0.9064 90.64%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4678 46.78%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8407 84.07%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8310 83.10%
Acute Oral Toxicity (c) III 0.5885 58.85%
Estrogen receptor binding + 0.7353 73.53%
Androgen receptor binding + 0.6688 66.88%
Thyroid receptor binding + 0.6884 68.84%
Glucocorticoid receptor binding - 0.5360 53.60%
Aromatase binding - 0.6197 61.97%
PPAR gamma + 0.6349 63.49%
Honey bee toxicity - 0.8963 89.63%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.6587 65.87%

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 98.15% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 97.92% 92.97%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.73% 85.31%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 96.66% 89.44%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 96.53% 85.49%
CHEMBL3401 O75469 Pregnane X receptor 94.93% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.13% 96.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 91.92% 89.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.81% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.88% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.73% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.64% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.22% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.99% 93.10%
CHEMBL1829 O15379 Histone deacetylase 3 86.83% 95.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 85.69% 87.67%
CHEMBL1907588 P02708 Acetylcholine receptor; alpha1/beta1/delta/gamma 85.52% 98.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.40% 98.75%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.28% 95.83%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.26% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.25% 90.71%
CHEMBL4072 P07858 Cathepsin B 82.28% 93.67%
CHEMBL340 P08684 Cytochrome P450 3A4 82.18% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.90% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.52% 96.90%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.35% 88.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.39% 94.33%

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 57332105
LOTUS LTS0241972
wikiData Q77564623