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(2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

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 37d7620a-9117-460d-975b-ba3925b88668
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives
IUPAC Name (2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H33NO5/c1-17(7-5-3-4-6-14-25)15-18(2)8-13-22(27)24-21(23(28)29)16-19-9-11-20(26)12-10-19/h8-13,15,17,21,25-26H,3-7,14,16H2,1-2H3,(H,24,27)(H,28,29)/b13-8+,18-15+/t17-,21+/m1/s1
InChI Key ZQYJKIOOBBBACO-QEYZGOMESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H33NO5
Molecular Weight 403.50 g/mol
Exact Mass 403.23587315 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.59
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9756 97.56%
Caco-2 - 0.8572 85.72%
Blood Brain Barrier + 0.5161 51.61%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8838 88.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8727 87.27%
OATP1B3 inhibitior + 0.9277 92.77%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8689 86.89%
P-glycoprotein inhibitior + 0.5953 59.53%
P-glycoprotein substrate + 0.5124 51.24%
CYP3A4 substrate + 0.5804 58.04%
CYP2C9 substrate - 0.5916 59.16%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.5285 52.85%
CYP2C9 inhibition - 0.8582 85.82%
CYP2C19 inhibition - 0.7174 71.74%
CYP2D6 inhibition - 0.5991 59.91%
CYP1A2 inhibition - 0.7986 79.86%
CYP2C8 inhibition - 0.6948 69.48%
CYP inhibitory promiscuity - 0.8749 87.49%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6901 69.01%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9726 97.26%
Skin irritation - 0.8187 81.87%
Skin corrosion - 0.9661 96.61%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7545 75.45%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.7358 73.58%
skin sensitisation - 0.8646 86.46%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7705 77.05%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6624 66.24%
Acute Oral Toxicity (c) III 0.6969 69.69%
Estrogen receptor binding + 0.7179 71.79%
Androgen receptor binding - 0.4865 48.65%
Thyroid receptor binding - 0.5499 54.99%
Glucocorticoid receptor binding + 0.6414 64.14%
Aromatase binding - 0.4901 49.01%
PPAR gamma + 0.6991 69.91%
Honey bee toxicity - 0.9037 90.37%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5876 58.76%
Fish aquatic toxicity + 0.9705 97.05%

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 99.06% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.85% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.54% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.85% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 92.26% 90.20%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.04% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.57% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.41% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.74% 91.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.62% 97.23%
CHEMBL2514 O95665 Neurotensin receptor 2 87.30% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.16% 97.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.96% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.30% 92.29%
CHEMBL221 P23219 Cyclooxygenase-1 85.23% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 83.31% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.27% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 81.48% 91.19%
CHEMBL3837 P07711 Cathepsin L 81.36% 96.61%
CHEMBL4040 P28482 MAP kinase ERK2 81.34% 83.82%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.92% 93.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.90% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.87% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.73% 93.00%

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.
There are no matching plants.

Cross-Links

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PubChem 163190346
LOTUS LTS0047482
wikiData Q105381819