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N-[2-(3-chloro-4-hydroxyphenyl)ethenyl]-2-ethoxy-3,9-dihydroxy-4-methoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide

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 13cc40fc-7021-4eed-91bc-980c53b4ac15
Taxonomy Benzenoids > Benzene and substituted derivatives > Styrenes
IUPAC Name N-[2-(3-chloro-4-hydroxyphenyl)ethenyl]-2-ethoxy-3,9-dihydroxy-4-methoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide
SMILES (Canonical) CCCCC(C)C(C(C)C(=O)C(=CC(C(C(C(=O)NC=CC1=CC(=C(C=C1)O)Cl)OCC)O)OC)C)O
SMILES (Isomeric) CCCCC(C)C(C(C)C(=O)C(=CC(C(C(C(=O)NC=CC1=CC(=C(C=C1)O)Cl)OCC)O)OC)C)O
InChI InChI=1S/C28H42ClNO7/c1-7-9-10-17(3)24(32)19(5)25(33)18(4)15-23(36-6)26(34)27(37-8-2)28(35)30-14-13-20-11-12-22(31)21(29)16-20/h11-17,19,23-24,26-27,31-32,34H,7-10H2,1-6H3,(H,30,35)
InChI Key BIBQKWSSQXEIHK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42ClNO7
Molecular Weight 540.10 g/mol
Exact Mass 539.2649804 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.25
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-(3-chloro-4-hydroxyphenyl)ethenyl]-2-ethoxy-3,9-dihydroxy-4-methoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9516 95.16%
Caco-2 - 0.7572 75.72%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8877 88.77%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.8482 84.82%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9346 93.46%
P-glycoprotein inhibitior + 0.6882 68.82%
P-glycoprotein substrate + 0.6039 60.39%
CYP3A4 substrate + 0.6738 67.38%
CYP2C9 substrate - 0.7948 79.48%
CYP2D6 substrate - 0.8702 87.02%
CYP3A4 inhibition + 0.6294 62.94%
CYP2C9 inhibition - 0.6618 66.18%
CYP2C19 inhibition - 0.5842 58.42%
CYP2D6 inhibition - 0.8181 81.81%
CYP1A2 inhibition - 0.5744 57.44%
CYP2C8 inhibition + 0.7120 71.20%
CYP inhibitory promiscuity + 0.5474 54.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7953 79.53%
Carcinogenicity (trinary) Non-required 0.6541 65.41%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9511 95.11%
Skin irritation - 0.7818 78.18%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7601 76.01%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5097 50.97%
skin sensitisation - 0.8144 81.44%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.9092 90.92%
Acute Oral Toxicity (c) III 0.6176 61.76%
Estrogen receptor binding + 0.7397 73.97%
Androgen receptor binding + 0.7623 76.23%
Thyroid receptor binding + 0.5576 55.76%
Glucocorticoid receptor binding + 0.6171 61.71%
Aromatase binding + 0.5718 57.18%
PPAR gamma + 0.6331 63.31%
Honey bee toxicity - 0.8348 83.48%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6249 62.49%
Fish aquatic toxicity + 0.9801 98.01%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.99% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.84% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.72% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.63% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.34% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.26% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.05% 99.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.60% 92.29%
CHEMBL240 Q12809 HERG 92.56% 89.76%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.11% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.34% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.07% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.83% 89.62%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.58% 97.29%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.21% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.63% 93.56%
CHEMBL1951 P21397 Monoamine oxidase A 85.15% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.99% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.62% 91.19%
CHEMBL4208 P20618 Proteasome component C5 84.46% 90.00%
CHEMBL3194 P02766 Transthyretin 82.72% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.28% 92.88%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.08% 85.00%

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 85400056
LOTUS LTS0056813
wikiData Q104936358