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(E,7S)-N-[(E)-3-chloro-2-[(5S)-2,5-dimethyl-6-oxocyclohexen-1-yl]prop-2-enyl]-7-methoxydodec-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 3f6fe8ac-84c3-4bd8-8d0b-937d6a3c845f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
IUPAC Name (E,7S)-N-[(E)-3-chloro-2-[(5S)-2,5-dimethyl-6-oxocyclohexen-1-yl]prop-2-enyl]-7-methoxydodec-4-enamide
SMILES (Canonical) CCCCCC(CC=CCCC(=O)NCC(=CCl)C1=C(CCC(C1=O)C)C)OC
SMILES (Isomeric) CCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/C1=C(CC[C@@H](C1=O)C)C)OC
InChI InChI=1S/C24H38ClNO3/c1-5-6-8-11-21(29-4)12-9-7-10-13-22(27)26-17-20(16-25)23-18(2)14-15-19(3)24(23)28/h7,9,16,19,21H,5-6,8,10-15,17H2,1-4H3,(H,26,27)/b9-7+,20-16-/t19-,21-/m0/s1
InChI Key QZTCGQDWMBSYHN-ZRVLQHQASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H38ClNO3
Molecular Weight 424.00 g/mol
Exact Mass 423.2540218 g/mol
Topological Polar Surface Area (TPSA) 55.40 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.86
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,7S)-N-[(E)-3-chloro-2-[(5S)-2,5-dimethyl-6-oxocyclohexen-1-yl]prop-2-enyl]-7-methoxydodec-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 + 1.0000 100.00%
Caco-2 + 0.5550 55.50%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8359 83.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8438 84.38%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9066 90.66%
P-glycoprotein inhibitior + 0.7744 77.44%
P-glycoprotein substrate + 0.5174 51.74%
CYP3A4 substrate + 0.6738 67.38%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition + 0.7027 70.27%
CYP2C9 inhibition - 0.7252 72.52%
CYP2C19 inhibition - 0.6766 67.66%
CYP2D6 inhibition - 0.7707 77.07%
CYP1A2 inhibition - 0.5070 50.70%
CYP2C8 inhibition + 0.4735 47.35%
CYP inhibitory promiscuity - 0.7609 76.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7725 77.25%
Carcinogenicity (trinary) Non-required 0.6509 65.09%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9527 95.27%
Skin irritation - 0.7666 76.66%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.7056 70.56%
Human Ether-a-go-go-Related Gene inhibition + 0.7972 79.72%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8380 83.80%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.5902 59.02%
Acute Oral Toxicity (c) III 0.5769 57.69%
Estrogen receptor binding + 0.5330 53.30%
Androgen receptor binding - 0.5541 55.41%
Thyroid receptor binding + 0.5647 56.47%
Glucocorticoid receptor binding + 0.7330 73.30%
Aromatase binding - 0.4849 48.49%
PPAR gamma + 0.5967 59.67%
Honey bee toxicity - 0.8902 89.02%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6553 65.53%
Fish aquatic toxicity + 0.9090 90.90%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 97.88% 99.17%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 97.39% 95.71%
CHEMBL2581 P07339 Cathepsin D 97.38% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.29% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 93.91% 92.50%
CHEMBL230 P35354 Cyclooxygenase-2 92.90% 89.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.83% 96.47%
CHEMBL2664 P23526 Adenosylhomocysteinase 91.26% 86.67%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 91.02% 94.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.56% 96.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 90.29% 97.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.89% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.80% 94.33%
CHEMBL240 Q12809 HERG 87.20% 89.76%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.18% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.42% 96.00%
CHEMBL4040 P28482 MAP kinase ERK2 86.15% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.13% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.32% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.96% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.01% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.10% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.03% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.93% 99.23%
CHEMBL4805 Q99572 P2X purinoceptor 7 82.83% 97.50%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.15% 90.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.08% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.66% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 81.30% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.97% 90.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.81% 97.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.02% 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 163049514
LOTUS LTS0043118
wikiData Q105232365