Tri-decylphenol

Details

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Internal ID fe1e4f7e-9dd1-4033-beb0-2cf6ec1c7fb0
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name 2-tridecylphenol
SMILES (Canonical) CCCCCCCCCCCCCC1=CC=CC=C1O
SMILES (Isomeric) CCCCCCCCCCCCCC1=CC=CC=C1O
InChI InChI=1S/C19H32O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)20/h13-14,16-17,20H,2-12,15H2,1H3
InChI Key RGVIYLQXUDJMCP-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H32O
Molecular Weight 276.50 g/mol
Exact Mass 276.245315640 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 8.30
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 12

Synonyms

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Phenol, 2-tridecyl-
96850-25-8
SCHEMBL252081
DTXSID20878460

2D Structure

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2D Structure of Tri-decylphenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9974 99.74%
Caco-2 + 0.8853 88.53%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8219 82.19%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.9400 94.00%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6325 63.25%
P-glycoprotein inhibitior - 0.8646 86.46%
P-glycoprotein substrate - 0.8371 83.71%
CYP3A4 substrate - 0.6371 63.71%
CYP2C9 substrate - 0.7842 78.42%
CYP2D6 substrate + 0.4159 41.59%
CYP3A4 inhibition - 0.7544 75.44%
CYP2C9 inhibition - 0.6986 69.86%
CYP2C19 inhibition - 0.6720 67.20%
CYP2D6 inhibition - 0.8714 87.14%
CYP1A2 inhibition + 0.7195 71.95%
CYP2C8 inhibition - 0.5953 59.53%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7211 72.11%
Carcinogenicity (trinary) Non-required 0.6350 63.50%
Eye corrosion + 0.9090 90.90%
Eye irritation + 0.8608 86.08%
Skin irritation + 0.7088 70.88%
Skin corrosion + 0.9727 97.27%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7944 79.44%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation + 0.8930 89.30%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.6853 68.53%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity + 0.4751 47.51%
Acute Oral Toxicity (c) III 0.8569 85.69%
Estrogen receptor binding + 0.7233 72.33%
Androgen receptor binding - 0.5758 57.58%
Thyroid receptor binding + 0.7695 76.95%
Glucocorticoid receptor binding - 0.7576 75.76%
Aromatase binding - 0.6935 69.35%
PPAR gamma + 0.8421 84.21%
Honey bee toxicity - 0.9930 99.30%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity + 0.7565 75.65%
Fish aquatic toxicity + 0.9958 99.58%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.21% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.08% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.12% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 94.81% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.09% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.03% 93.99%
CHEMBL3401 O75469 Pregnane X receptor 88.87% 94.73%
CHEMBL5805 Q9NR97 Toll-like receptor 8 87.37% 96.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.70% 86.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.71% 91.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.00% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.07% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 82.34% 97.79%
CHEMBL240 Q12809 HERG 80.96% 89.76%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.40% 92.86%

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.
Ginkgo biloba

Cross-Links

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PubChem 13847900
LOTUS LTS0205663
wikiData Q82860496