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N-[3-chloro-2-(4-hydroxy-5-methyl-6-oxocyclohexen-1-yl)prop-2-enyl]-7-methoxy-N-methyltetradec-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 47d12dfd-322f-4ec9-97b4-bc27819ee875
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
IUPAC Name N-[3-chloro-2-(4-hydroxy-5-methyl-6-oxocyclohexen-1-yl)prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H42ClNO4/c1-5-6-7-8-10-13-22(32-4)14-11-9-12-15-25(30)28(3)19-21(18-27)23-16-17-24(29)20(2)26(23)31/h9,11,16,18,20,22,24,29H,5-8,10,12-15,17,19H2,1-4H3
InChI Key GPOZTCNXXQOJHN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42ClNO4
Molecular Weight 468.10 g/mol
Exact Mass 467.2802365 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.57
H-Bond Acceptor 4
H-Bond Donor 1
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-(4-hydroxy-5-methyl-6-oxocyclohexen-1-yl)prop-2-enyl]-7-methoxy-N-methyltetradec-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 + 0.9892 98.92%
Caco-2 - 0.6226 62.26%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7591 75.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8386 83.86%
OATP1B3 inhibitior + 0.9316 93.16%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8470 84.70%
P-glycoprotein inhibitior + 0.7762 77.62%
P-glycoprotein substrate + 0.5295 52.95%
CYP3A4 substrate + 0.6984 69.84%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8847 88.47%
CYP3A4 inhibition + 0.5317 53.17%
CYP2C9 inhibition - 0.8594 85.94%
CYP2C19 inhibition - 0.7066 70.66%
CYP2D6 inhibition - 0.8304 83.04%
CYP1A2 inhibition - 0.6827 68.27%
CYP2C8 inhibition - 0.6947 69.47%
CYP inhibitory promiscuity - 0.9522 95.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7325 73.25%
Carcinogenicity (trinary) Non-required 0.6025 60.25%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9534 95.34%
Skin irritation - 0.7484 74.84%
Skin corrosion - 0.9205 92.05%
Ames mutagenesis - 0.5978 59.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6507 65.07%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5066 50.66%
skin sensitisation - 0.8231 82.31%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5867 58.67%
Acute Oral Toxicity (c) III 0.6533 65.33%
Estrogen receptor binding + 0.7605 76.05%
Androgen receptor binding + 0.5223 52.23%
Thyroid receptor binding - 0.5640 56.40%
Glucocorticoid receptor binding + 0.7815 78.15%
Aromatase binding - 0.5454 54.54%
PPAR gamma - 0.5105 51.05%
Honey bee toxicity - 0.8097 80.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7223 72.23%
Fish aquatic toxicity + 0.8774 87.74%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.24% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.12% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.62% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 90.51% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.56% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.41% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.34% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 87.04% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.91% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 86.84% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.12% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.99% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 85.99% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.89% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.67% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.72% 97.29%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.47% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.31% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.14% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.65% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.62% 96.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.58% 91.81%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.75% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.51% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.47% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.06% 95.71%

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 73821466
LOTUS LTS0109601
wikiData Q104167365