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[3-[1-Chloro-3-(7-methoxytetradec-4-enoylamino)prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate

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 6e4f9d10-da8e-4e8c-a482-ff3b47ff6588
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name [3-[1-chloro-3-(7-methoxytetradec-4-enoylamino)prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate
SMILES (Canonical) CCCCCCCC(CC=CCCC(=O)NCC(=CCl)C1=CCCC(C1=O)OC(=O)C)OC
SMILES (Isomeric) CCCCCCCC(CC=CCCC(=O)NCC(=CCl)C1=CCCC(C1=O)OC(=O)C)OC
InChI InChI=1S/C26H40ClNO5/c1-4-5-6-7-9-13-22(32-3)14-10-8-11-17-25(30)28-19-21(18-27)23-15-12-16-24(26(23)31)33-20(2)29/h8,10,15,18,22,24H,4-7,9,11-14,16-17,19H2,1-3H3,(H,28,30)
InChI Key GNKNIPRNBZCJGO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H40ClNO5
Molecular Weight 482.00 g/mol
Exact Mass 481.2595011 g/mol
Topological Polar Surface Area (TPSA) 81.70 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.55
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[1-Chloro-3-(7-methoxytetradec-4-enoylamino)prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9929 99.29%
Caco-2 - 0.7616 76.16%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7890 78.90%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.8555 85.55%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8935 89.35%
P-glycoprotein inhibitior + 0.8149 81.49%
P-glycoprotein substrate + 0.5866 58.66%
CYP3A4 substrate + 0.6735 67.35%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8853 88.53%
CYP3A4 inhibition + 0.5915 59.15%
CYP2C9 inhibition - 0.7567 75.67%
CYP2C19 inhibition - 0.6724 67.24%
CYP2D6 inhibition - 0.8262 82.62%
CYP1A2 inhibition - 0.6997 69.97%
CYP2C8 inhibition + 0.5837 58.37%
CYP inhibitory promiscuity - 0.8184 81.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7925 79.25%
Carcinogenicity (trinary) Non-required 0.6509 65.09%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9544 95.44%
Skin irritation - 0.7606 76.06%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.6956 69.56%
Human Ether-a-go-go-Related Gene inhibition + 0.6977 69.77%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.6583 65.83%
skin sensitisation - 0.8351 83.51%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6361 63.61%
Acute Oral Toxicity (c) III 0.5727 57.27%
Estrogen receptor binding + 0.6809 68.09%
Androgen receptor binding - 0.5301 53.01%
Thyroid receptor binding - 0.5879 58.79%
Glucocorticoid receptor binding + 0.7381 73.81%
Aromatase binding + 0.5303 53.03%
PPAR gamma + 0.5472 54.72%
Honey bee toxicity - 0.8546 85.46%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7623 76.23%
Fish aquatic toxicity + 0.9415 94.15%

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 98.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.28% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.73% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 96.47% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.03% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 93.94% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.09% 97.29%
CHEMBL230 P35354 Cyclooxygenase-2 88.44% 89.63%
CHEMBL2664 P23526 Adenosylhomocysteinase 88.24% 86.67%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.23% 89.34%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.13% 92.88%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.74% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.79% 94.33%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 86.33% 96.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.64% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.42% 90.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.27% 97.21%
CHEMBL2996 Q05655 Protein kinase C delta 84.44% 97.79%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.44% 94.66%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.27% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.84% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.52% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.34% 94.80%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.17% 91.81%
CHEMBL340 P08684 Cytochrome P450 3A4 81.80% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 81.47% 94.73%
CHEMBL4805 Q99572 P2X purinoceptor 7 80.82% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.18% 89.00%

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 74051864
LOTUS LTS0011182
wikiData Q105012666