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N-[3-chloro-2-(3-hydroxy-6-oxocyclohexen-1-yl)prop-2-enyl]-7-methoxytetradec-4-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 59b8f228-9ea5-479e-a38b-d36bc1c0d4eb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name N-[3-chloro-2-(3-hydroxy-6-oxocyclohexen-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H38ClNO4/c1-3-4-5-6-8-11-21(30-2)12-9-7-10-13-24(29)26-18-19(17-25)22-16-20(27)14-15-23(22)28/h7,9,16-17,20-21,27H,3-6,8,10-15,18H2,1-2H3,(H,26,29)
InChI Key YOJMGEDZKFQKKL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H38ClNO4
Molecular Weight 440.00 g/mol
Exact Mass 439.2489364 g/mol
Topological Polar Surface Area (TPSA) 75.60 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.98
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[3-chloro-2-(3-hydroxy-6-oxocyclohexen-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 - 0.7615 76.15%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8620 86.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8547 85.47%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5291 52.91%
BSEP inhibitior + 0.7234 72.34%
P-glycoprotein inhibitior + 0.6588 65.88%
P-glycoprotein substrate + 0.5296 52.96%
CYP3A4 substrate + 0.6655 66.55%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition + 0.6451 64.51%
CYP2C9 inhibition - 0.7910 79.10%
CYP2C19 inhibition - 0.7882 78.82%
CYP2D6 inhibition - 0.7100 71.00%
CYP1A2 inhibition - 0.7085 70.85%
CYP2C8 inhibition + 0.4792 47.92%
CYP inhibitory promiscuity - 0.8925 89.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7825 78.25%
Carcinogenicity (trinary) Non-required 0.6664 66.64%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9564 95.64%
Skin irritation - 0.7641 76.41%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.7656 76.56%
Human Ether-a-go-go-Related Gene inhibition + 0.6536 65.36%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8524 85.24%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6539 65.39%
Acute Oral Toxicity (c) III 0.5990 59.90%
Estrogen receptor binding + 0.7352 73.52%
Androgen receptor binding - 0.7000 70.00%
Thyroid receptor binding - 0.5068 50.68%
Glucocorticoid receptor binding + 0.5924 59.24%
Aromatase binding - 0.5552 55.52%
PPAR gamma + 0.5861 58.61%
Honey bee toxicity - 0.8594 85.94%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7678 76.78%
Fish aquatic toxicity + 0.9012 90.12%

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 98.46% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.40% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.19% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.05% 83.82%
CHEMBL230 P35354 Cyclooxygenase-2 96.29% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.96% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.56% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 91.47% 92.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.57% 95.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.93% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.19% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.68% 89.34%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.22% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.12% 90.71%
CHEMBL2664 P23526 Adenosylhomocysteinase 86.04% 86.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.45% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.36% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 85.17% 97.79%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 85.05% 94.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.78% 94.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.35% 92.88%
CHEMBL4805 Q99572 P2X purinoceptor 7 82.45% 97.50%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 82.33% 92.38%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.93% 96.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.71% 93.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.65% 91.81%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.28% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 81.19% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.85% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.80% 94.80%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.74% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.49% 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 73819034
LOTUS LTS0055552
wikiData Q105351352