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

Details

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Internal ID 5b839d28-6eac-4496-a4e9-c042bfff2532
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name N-[2-[4-(8-hydroxy-3,7-dimethylocta-2,6-dienoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide
SMILES (Canonical) CC(=CCOC1=CC=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)CCC=C(C)CO
SMILES (Isomeric) CC(=CCOC1=CC=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)CCC=C(C)CO
InChI InChI=1S/C22H31NO5S/c1-18(5-4-6-19(2)17-24)12-15-28-21-9-7-20(8-10-21)11-14-23-22(25)13-16-29(3,26)27/h6-10,12-13,16,24H,4-5,11,14-15,17H2,1-3H3,(H,23,25)
InChI Key OIPUYBHQDRXDMA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H31NO5S
Molecular Weight 421.60 g/mol
Exact Mass 421.19229426 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 12

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)phenyl]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 + 0.9648 96.48%
Caco-2 - 0.6554 65.54%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5590 55.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9027 90.27%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9589 95.89%
P-glycoprotein inhibitior + 0.8486 84.86%
P-glycoprotein substrate + 0.6281 62.81%
CYP3A4 substrate + 0.6392 63.92%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8349 83.49%
CYP3A4 inhibition + 0.5593 55.93%
CYP2C9 inhibition - 0.7031 70.31%
CYP2C19 inhibition - 0.7289 72.89%
CYP2D6 inhibition - 0.7794 77.94%
CYP1A2 inhibition - 0.7959 79.59%
CYP2C8 inhibition + 0.6178 61.78%
CYP inhibitory promiscuity - 0.8248 82.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5128 51.28%
Carcinogenicity (trinary) Non-required 0.6603 66.03%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.9779 97.79%
Skin irritation - 0.7643 76.43%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8512 85.12%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5824 58.24%
skin sensitisation - 0.8257 82.57%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7659 76.59%
Acute Oral Toxicity (c) III 0.6039 60.39%
Estrogen receptor binding - 0.5404 54.04%
Androgen receptor binding + 0.8731 87.31%
Thyroid receptor binding + 0.5811 58.11%
Glucocorticoid receptor binding + 0.5667 56.67%
Aromatase binding + 0.5447 54.47%
PPAR gamma - 0.5487 54.87%
Honey bee toxicity - 0.8041 80.41%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9715 97.15%

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
CHEMBL2039 P27338 Monoamine oxidase B 99.24% 92.51%
CHEMBL2581 P07339 Cathepsin D 97.50% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.41% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.86% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.77% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.94% 96.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 91.62% 94.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.82% 92.08%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.77% 89.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.75% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.45% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.71% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.54% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.47% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.47% 94.33%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.10% 93.81%

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 163000564
LOTUS LTS0133851
wikiData Q105192664