4-(1,3,5-Trimethylhexyl)phenol

Details

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Internal ID 2c2b2583-a947-40d0-a6bb-627b2ad0789e
Taxonomy Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
IUPAC Name 4-(4,6-dimethylheptan-2-yl)phenol
SMILES (Canonical) CC(C)CC(C)CC(C)C1=CC=C(C=C1)O
SMILES (Isomeric) CC(C)CC(C)CC(C)C1=CC=C(C=C1)O
InChI InChI=1S/C15H24O/c1-11(2)9-12(3)10-13(4)14-5-7-15(16)8-6-14/h5-8,11-13,16H,9-10H2,1-4H3
InChI Key SLULBVLEUPOSOI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O
Molecular Weight 220.35 g/mol
Exact Mass 220.182715385 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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SCHEMBL3764119
DTXSID50110062
SLULBVLEUPOSOI-UHFFFAOYSA-N
64114-43-8

2D Structure

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2D Structure of 4-(1,3,5-Trimethylhexyl)phenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 + 0.8976 89.76%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6969 69.69%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8210 82.10%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8721 87.21%
P-glycoprotein inhibitior - 0.9709 97.09%
P-glycoprotein substrate - 0.7471 74.71%
CYP3A4 substrate - 0.7199 71.99%
CYP2C9 substrate + 0.5832 58.32%
CYP2D6 substrate + 0.4091 40.91%
CYP3A4 inhibition - 0.8903 89.03%
CYP2C9 inhibition - 0.8843 88.43%
CYP2C19 inhibition - 0.8906 89.06%
CYP2D6 inhibition - 0.8549 85.49%
CYP1A2 inhibition + 0.6866 68.66%
CYP2C8 inhibition - 0.9252 92.52%
CYP inhibitory promiscuity - 0.8264 82.64%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5588 55.88%
Carcinogenicity (trinary) Non-required 0.6897 68.97%
Eye corrosion + 0.9339 93.39%
Eye irritation - 0.5978 59.78%
Skin irritation + 0.5522 55.22%
Skin corrosion + 0.9308 93.08%
Ames mutagenesis - 0.8437 84.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7397 73.97%
Micronuclear - 0.9441 94.41%
Hepatotoxicity + 0.6338 63.38%
skin sensitisation + 0.9310 93.10%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity - 0.7889 78.89%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity - 0.5740 57.40%
Acute Oral Toxicity (c) III 0.8539 85.39%
Estrogen receptor binding - 0.7150 71.50%
Androgen receptor binding + 0.5199 51.99%
Thyroid receptor binding + 0.5322 53.22%
Glucocorticoid receptor binding - 0.7718 77.18%
Aromatase binding - 0.5132 51.32%
PPAR gamma - 0.7888 78.88%
Honey bee toxicity - 0.9576 95.76%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9048 90.48%

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
CHEMBL242 Q92731 Estrogen receptor beta 97.88% 98.35%
CHEMBL2581 P07339 Cathepsin D 96.06% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.38% 91.11%
CHEMBL268 P43235 Cathepsin K 89.82% 96.85%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.60% 96.09%
CHEMBL4208 P20618 Proteasome component C5 88.12% 90.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.81% 93.10%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.72% 90.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.28% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 85.19% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 84.32% 97.79%
CHEMBL301 P24941 Cyclin-dependent kinase 2 84.00% 91.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.49% 83.10%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.79% 97.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.45% 95.56%

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.
Schisandra chinensis

Cross-Links

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PubChem 6427088
NPASS NPC98315