N-[2-[4-(8-hydroxy-3,7-dimethylocta-2,6-dienoxy)-3-methoxyphenyl]ethyl]-3-methylsulfonylprop-2-enamide

Details

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Internal ID 66b913c7-d1ce-4a95-b72e-b58e01afd144
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name N-[2-[4-(8-hydroxy-3,7-dimethylocta-2,6-dienoxy)-3-methoxyphenyl]ethyl]-3-methylsulfonylprop-2-enamide
SMILES (Canonical) CC(=CCOC1=C(C=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)OC)CCC=C(C)CO
SMILES (Isomeric) CC(=CCOC1=C(C=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)OC)CCC=C(C)CO
InChI InChI=1S/C23H33NO6S/c1-18(6-5-7-19(2)17-25)11-14-30-21-9-8-20(16-22(21)29-3)10-13-24-23(26)12-15-31(4,27)28/h7-9,11-12,15-16,25H,5-6,10,13-14,17H2,1-4H3,(H,24,26)
InChI Key OFEAQJRUNQFNFH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H33NO6S
Molecular Weight 451.60 g/mol
Exact Mass 451.20285895 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.96
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-[4-(8-hydroxy-3,7-dimethylocta-2,6-dienoxy)-3-methoxyphenyl]ethyl]-3-methylsulfonylprop-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9634 96.34%
Caco-2 - 0.6382 63.82%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5338 53.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8940 89.40%
OATP1B3 inhibitior + 0.9377 93.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9524 95.24%
P-glycoprotein inhibitior + 0.9140 91.40%
P-glycoprotein substrate + 0.7586 75.86%
CYP3A4 substrate + 0.6569 65.69%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8349 83.49%
CYP3A4 inhibition + 0.5759 57.59%
CYP2C9 inhibition - 0.6460 64.60%
CYP2C19 inhibition - 0.7043 70.43%
CYP2D6 inhibition - 0.7766 77.66%
CYP1A2 inhibition - 0.7395 73.95%
CYP2C8 inhibition + 0.8455 84.55%
CYP inhibitory promiscuity - 0.8540 85.40%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5328 53.28%
Carcinogenicity (trinary) Non-required 0.6692 66.92%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.9644 96.44%
Skin irritation - 0.7567 75.67%
Skin corrosion - 0.9206 92.06%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8755 87.55%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8225 82.25%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8199 81.99%
Acute Oral Toxicity (c) III 0.6105 61.05%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.7245 72.45%
Thyroid receptor binding + 0.6516 65.16%
Glucocorticoid receptor binding + 0.6739 67.39%
Aromatase binding - 0.5868 58.68%
PPAR gamma - 0.5120 51.20%
Honey bee toxicity - 0.8453 84.53%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9786 97.86%

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 97.71% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.98% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.41% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.88% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 90.96% 94.73%
CHEMBL1255126 O15151 Protein Mdm4 90.48% 90.20%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.28% 92.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.74% 86.33%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.10% 89.44%
CHEMBL2535 P11166 Glucose transporter 88.87% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.18% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.17% 94.45%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.20% 89.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.19% 94.33%
CHEMBL1937 Q92769 Histone deacetylase 2 83.68% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.37% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.23% 96.95%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.10% 85.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.78% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.70% 89.00%

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.
Glycosmis chlorosperma

Cross-Links

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PubChem 163084319
LOTUS LTS0065792
wikiData Q105190896