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

Details

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Internal ID 33693eeb-a2ec-41ef-be67-19e8baaf4362
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name N-[2-[3-hydroxy-4-(8-hydroxy-3,7-dimethylocta-2,6-dienoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide
SMILES (Canonical) CC(=CCOC1=C(C=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)O)CCC=C(C)CO
SMILES (Isomeric) CC(=CCOC1=C(C=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)O)CCC=C(C)CO
InChI InChI=1S/C22H31NO6S/c1-17(5-4-6-18(2)16-24)10-13-29-21-8-7-19(15-20(21)25)9-12-23-22(26)11-14-30(3,27)28/h6-8,10-11,14-15,24-25H,4-5,9,12-13,16H2,1-3H3,(H,23,26)
InChI Key HQPXIDJWLNJWEK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H31NO6S
Molecular Weight 437.60 g/mol
Exact Mass 437.18720888 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.65
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-[3-hydroxy-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 + 0.9634 96.34%
Caco-2 - 0.7173 71.73%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5338 53.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9117 91.17%
OATP1B3 inhibitior + 0.9377 93.77%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9179 91.79%
P-glycoprotein inhibitior + 0.8232 82.32%
P-glycoprotein substrate + 0.6761 67.61%
CYP3A4 substrate + 0.6335 63.35%
CYP2C9 substrate - 0.7935 79.35%
CYP2D6 substrate - 0.8310 83.10%
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 + 0.7279 72.79%
CYP inhibitory promiscuity - 0.8540 85.40%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5328 53.28%
Carcinogenicity (trinary) Non-required 0.6692 66.92%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.9579 95.79%
Skin irritation - 0.7567 75.67%
Skin corrosion - 0.9206 92.06%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7337 73.37%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8225 82.25%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7240 72.40%
Acute Oral Toxicity (c) III 0.6105 61.05%
Estrogen receptor binding - 0.5972 59.72%
Androgen receptor binding + 0.8037 80.37%
Thyroid receptor binding + 0.5913 59.13%
Glucocorticoid receptor binding + 0.5396 53.96%
Aromatase binding - 0.5408 54.08%
PPAR gamma + 0.5400 54.00%
Honey bee toxicity - 0.8251 82.51%
Biodegradation - 0.7750 77.50%
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 97.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.76% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.68% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.24% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 92.82% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.67% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.70% 96.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.24% 96.90%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.16% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.59% 86.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.28% 92.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.81% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.94% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.70% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.04% 89.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.59% 92.29%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.11% 94.33%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.09% 89.67%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.99% 97.21%
CHEMBL2535 P11166 Glucose transporter 80.88% 98.75%
CHEMBL1255126 O15151 Protein Mdm4 80.82% 90.20%

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 162968077
LOTUS LTS0055033
wikiData Q105032375