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[6-[1-Chloro-3-(7-methoxytetradec-4-enoylamino)prop-1-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-2-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 b3933283-53f5-4f94-a646-9b14049c14ba
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [6-[1-chloro-3-(7-methoxytetradec-4-enoylamino)prop-1-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILES (Canonical) CCCCCCCC(CC=CCCC(=O)NCC(=CCl)C12C(O1)C(CCC2=O)OC(=O)C)OC
SMILES (Isomeric) CCCCCCCC(CC=CCCC(=O)NCC(=CCl)C12C(O1)C(CCC2=O)OC(=O)C)OC
InChI InChI=1S/C26H40ClNO6/c1-4-5-6-7-9-12-21(32-3)13-10-8-11-14-24(31)28-18-20(17-27)26-23(30)16-15-22(25(26)34-26)33-19(2)29/h8,10,17,21-22,25H,4-7,9,11-16,18H2,1-3H3,(H,28,31)
InChI Key UADSYHULFVDMCJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H40ClNO6
Molecular Weight 498.00 g/mol
Exact Mass 497.2544157 g/mol
Topological Polar Surface Area (TPSA) 94.20 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 6
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 [6-[1-Chloro-3-(7-methoxytetradec-4-enoylamino)prop-1-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-2-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 + 0.9834 98.34%
Caco-2 - 0.7720 77.20%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5944 59.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8344 83.44%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8679 86.79%
P-glycoprotein inhibitior + 0.7907 79.07%
P-glycoprotein substrate + 0.5861 58.61%
CYP3A4 substrate + 0.6992 69.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.5687 56.87%
CYP2C9 inhibition - 0.7586 75.86%
CYP2C19 inhibition - 0.7260 72.60%
CYP2D6 inhibition - 0.8765 87.65%
CYP1A2 inhibition - 0.6838 68.38%
CYP2C8 inhibition + 0.6102 61.02%
CYP inhibitory promiscuity - 0.8250 82.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7644 76.44%
Carcinogenicity (trinary) Non-required 0.5639 56.39%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9405 94.05%
Skin irritation - 0.7397 73.97%
Skin corrosion - 0.9254 92.54%
Ames mutagenesis - 0.7319 73.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7664 76.64%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8113 81.13%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7676 76.76%
Acute Oral Toxicity (c) III 0.5614 56.14%
Estrogen receptor binding + 0.7914 79.14%
Androgen receptor binding + 0.5818 58.18%
Thyroid receptor binding - 0.5078 50.78%
Glucocorticoid receptor binding + 0.7465 74.65%
Aromatase binding + 0.5915 59.15%
PPAR gamma + 0.5420 54.20%
Honey bee toxicity - 0.8070 80.70%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7824 78.24%
Fish aquatic toxicity + 0.9088 90.88%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.70% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.57% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.45% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.99% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.60% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.02% 96.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.61% 92.88%
CHEMBL299 P17252 Protein kinase C alpha 92.68% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 92.43% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.27% 97.29%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 92.08% 96.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.85% 95.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.93% 95.17%
CHEMBL5255 O00206 Toll-like receptor 4 90.39% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.86% 99.23%
CHEMBL2664 P23526 Adenosylhomocysteinase 89.83% 86.67%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 89.47% 96.25%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.08% 95.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.08% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.39% 95.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.53% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 85.40% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.74% 94.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.63% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.43% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.11% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.87% 92.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.03% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.99% 90.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.37% 91.81%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.32% 89.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.50% 95.56%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 80.42% 90.24%

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 72738934
LOTUS LTS0154022
wikiData Q104197997