3-(4-Hydroxyphenyl)propyl nonanoate

Details

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Internal ID 44d53c63-2605-47bc-b697-5fad6c6795fa
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name 3-(4-hydroxyphenyl)propyl nonanoate
SMILES (Canonical) CCCCCCCCC(=O)OCCCC1=CC=C(C=C1)O
SMILES (Isomeric) CCCCCCCCC(=O)OCCCC1=CC=C(C=C1)O
InChI InChI=1S/C18H28O3/c1-2-3-4-5-6-7-10-18(20)21-15-8-9-16-11-13-17(19)14-12-16/h11-14,19H,2-10,15H2,1H3
InChI Key YQYVOHICSWXXAJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H28O3
Molecular Weight 292.40 g/mol
Exact Mass 292.20384475 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.62
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(4-Hydroxyphenyl)propyl nonanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.8654 86.54%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.8282 82.82%
OATP2B1 inhibitior - 0.8539 85.39%
OATP1B1 inhibitior + 0.7945 79.45%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6924 69.24%
P-glycoprotein inhibitior - 0.6966 69.66%
P-glycoprotein substrate - 0.6778 67.78%
CYP3A4 substrate + 0.5239 52.39%
CYP2C9 substrate - 0.6092 60.92%
CYP2D6 substrate - 0.8168 81.68%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition + 0.5913 59.13%
CYP2D6 inhibition - 0.8558 85.58%
CYP1A2 inhibition + 0.6807 68.07%
CYP2C8 inhibition + 0.8385 83.85%
CYP inhibitory promiscuity - 0.8427 84.27%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8123 81.23%
Carcinogenicity (trinary) Non-required 0.6495 64.95%
Eye corrosion - 0.9405 94.05%
Eye irritation + 0.8174 81.74%
Skin irritation - 0.8255 82.55%
Skin corrosion - 0.9776 97.76%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6832 68.32%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.5643 56.43%
skin sensitisation - 0.7118 71.18%
Respiratory toxicity - 0.9333 93.33%
Reproductive toxicity - 0.8290 82.90%
Mitochondrial toxicity - 0.9875 98.75%
Nephrotoxicity - 0.6084 60.84%
Acute Oral Toxicity (c) III 0.7446 74.46%
Estrogen receptor binding + 0.8315 83.15%
Androgen receptor binding + 0.6418 64.18%
Thyroid receptor binding + 0.7475 74.75%
Glucocorticoid receptor binding + 0.5896 58.96%
Aromatase binding + 0.5479 54.79%
PPAR gamma + 0.6176 61.76%
Honey bee toxicity - 0.9659 96.59%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.8265 82.65%
Fish aquatic toxicity + 0.9874 98.74%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.10% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.53% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.74% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.28% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.34% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.05% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.44% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.07% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 87.49% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.54% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.11% 90.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.63% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 81.26% 94.73%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.01% 91.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.97% 96.95%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 80.31% 94.01%

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.
Nepeta juncea

Cross-Links

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PubChem 162874828
LOTUS LTS0069493
wikiData Q105352658