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N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-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 6a50b508-6291-479d-8f0f-816da86961f0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide
SMILES (Canonical) CCCCCCCC(CC=CCCC(=O)N(C)CC(=CCl)C12C(O1)CC(C(C2=O)C)O)OC
SMILES (Isomeric) CCCCCCCC(CC=CCCC(=O)N(C)CC(=CCl)C12C(O1)CC(C(C2=O)C)O)OC
InChI InChI=1S/C26H42ClNO5/c1-5-6-7-8-10-13-21(32-4)14-11-9-12-15-24(30)28(3)18-20(17-27)26-23(33-26)16-22(29)19(2)25(26)31/h9,11,17,19,21-23,29H,5-8,10,12-16,18H2,1-4H3
InChI Key ORRFIXSGNXBETO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42ClNO5
Molecular Weight 484.10 g/mol
Exact Mass 483.2751511 g/mol
Topological Polar Surface Area (TPSA) 79.40 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.78
H-Bond Acceptor 5
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-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-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 + 0.9731 97.31%
Caco-2 - 0.6446 64.46%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5591 55.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8122 81.22%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7973 79.73%
P-glycoprotein inhibitior + 0.7395 73.95%
P-glycoprotein substrate + 0.6352 63.52%
CYP3A4 substrate + 0.7117 71.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8450 84.50%
CYP3A4 inhibition - 0.6076 60.76%
CYP2C9 inhibition - 0.8140 81.40%
CYP2C19 inhibition - 0.7637 76.37%
CYP2D6 inhibition - 0.8784 87.84%
CYP1A2 inhibition - 0.7487 74.87%
CYP2C8 inhibition - 0.6471 64.71%
CYP inhibitory promiscuity - 0.9768 97.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7744 77.44%
Carcinogenicity (trinary) Non-required 0.5129 51.29%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9535 95.35%
Skin irritation - 0.7398 73.98%
Skin corrosion - 0.9153 91.53%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6672 66.72%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5351 53.51%
skin sensitisation - 0.8042 80.42%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5356 53.56%
Acute Oral Toxicity (c) III 0.5913 59.13%
Estrogen receptor binding + 0.7860 78.60%
Androgen receptor binding + 0.5910 59.10%
Thyroid receptor binding - 0.5173 51.73%
Glucocorticoid receptor binding + 0.7755 77.55%
Aromatase binding - 0.4872 48.72%
PPAR gamma - 0.5138 51.38%
Honey bee toxicity - 0.7352 73.52%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7169 71.69%
Fish aquatic toxicity + 0.8057 80.57%

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 98.63% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.74% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 95.11% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.84% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 94.42% 98.03%
CHEMBL5255 O00206 Toll-like receptor 4 91.38% 92.50%
CHEMBL2581 P07339 Cathepsin D 91.18% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.19% 96.77%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.07% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.52% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.49% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.29% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.26% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.70% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.28% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.19% 95.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 88.06% 96.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.26% 90.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.98% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.96% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.14% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.55% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.30% 96.90%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.83% 91.81%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.56% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.42% 94.33%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.23% 92.32%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.19% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.02% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.76% 89.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.69% 96.00%
CHEMBL230 P35354 Cyclooxygenase-2 80.08% 89.63%
CHEMBL3401 O75469 Pregnane X receptor 80.04% 94.73%
CHEMBL2474 P53582 Methionine aminopeptidase 1 80.02% 97.09%

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 85235916
LOTUS LTS0005234
wikiData Q104193676