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7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide

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 eb9bb96b-0777-4dd9-8cde-c7524e0260c2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)
InChI Key YECWTLGLNDDPGE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H32N2O8
Molecular Weight 464.50 g/mol
Exact Mass 464.21586598 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 1.70
Atomic LogP (AlogP) -0.08
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8756 87.56%
Caco-2 - 0.8183 81.83%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6890 68.90%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior + 0.8787 87.87%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.4719 47.19%
P-glycoprotein inhibitior - 0.4916 49.16%
P-glycoprotein substrate - 0.6419 64.19%
CYP3A4 substrate + 0.6028 60.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8613 86.13%
CYP3A4 inhibition - 0.8662 86.62%
CYP2C9 inhibition - 0.8068 80.68%
CYP2C19 inhibition - 0.7206 72.06%
CYP2D6 inhibition - 0.8727 87.27%
CYP1A2 inhibition - 0.8150 81.50%
CYP2C8 inhibition - 0.5717 57.17%
CYP inhibitory promiscuity - 0.9238 92.38%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5525 55.25%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9628 96.28%
Skin irritation - 0.7829 78.29%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6453 64.53%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6874 68.74%
skin sensitisation - 0.8500 85.00%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7943 79.43%
Acute Oral Toxicity (c) III 0.6160 61.60%
Estrogen receptor binding + 0.7039 70.39%
Androgen receptor binding + 0.5937 59.37%
Thyroid receptor binding + 0.5183 51.83%
Glucocorticoid receptor binding - 0.4933 49.33%
Aromatase binding + 0.5196 51.96%
PPAR gamma + 0.6447 64.47%
Honey bee toxicity - 0.8013 80.13%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.8035 80.35%

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 97.44% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 95.78% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.40% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.13% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.98% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.99% 89.34%
CHEMBL4040 P28482 MAP kinase ERK2 88.89% 83.82%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.59% 96.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.38% 89.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.04% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.18% 86.33%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 84.07% 88.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.07% 95.83%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.35% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.53% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.41% 94.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.34% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.09% 89.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.03% 89.44%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.94% 94.33%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 81.23% 95.48%
CHEMBL2514 O95665 Neurotensin receptor 2 80.48% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.44% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.42% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 57369819
LOTUS LTS0143071
wikiData Q105347170