3-(10-Phenyldecyl)phenol

Details

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Internal ID ac52c0a9-6e3d-462b-8209-0012a403c971
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name 3-(10-phenyldecyl)phenol
SMILES (Canonical) C1=CC=C(C=C1)CCCCCCCCCCC2=CC(=CC=C2)O
SMILES (Isomeric) C1=CC=C(C=C1)CCCCCCCCCCC2=CC(=CC=C2)O
InChI InChI=1S/C22H30O/c23-22-18-12-17-21(19-22)16-9-6-4-2-1-3-5-8-13-20-14-10-7-11-15-20/h7,10-12,14-15,17-19,23H,1-6,8-9,13,16H2
InChI Key RZNASAROZKRKEJ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H30O
Molecular Weight 310.50 g/mol
Exact Mass 310.229665576 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 8.20
Atomic LogP (AlogP) 6.30
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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CHEMBL477541

2D Structure

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2D Structure of 3-(10-Phenyldecyl)phenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9910 99.10%
Caco-2 + 0.6211 62.11%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8153 81.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9142 91.42%
OATP1B3 inhibitior + 0.9191 91.91%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6206 62.06%
P-glycoprotein inhibitior - 0.4444 44.44%
P-glycoprotein substrate - 0.7246 72.46%
CYP3A4 substrate - 0.6028 60.28%
CYP2C9 substrate - 0.8036 80.36%
CYP2D6 substrate + 0.4561 45.61%
CYP3A4 inhibition - 0.7649 76.49%
CYP2C9 inhibition + 0.5410 54.10%
CYP2C19 inhibition + 0.6362 63.62%
CYP2D6 inhibition - 0.9033 90.33%
CYP1A2 inhibition + 0.6186 61.86%
CYP2C8 inhibition + 0.7420 74.20%
CYP inhibitory promiscuity + 0.6210 62.10%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7011 70.11%
Carcinogenicity (trinary) Non-required 0.5660 56.60%
Eye corrosion - 0.6047 60.47%
Eye irritation + 0.8927 89.27%
Skin irritation + 0.5446 54.46%
Skin corrosion + 0.5140 51.40%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8422 84.22%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.5459 54.59%
skin sensitisation + 0.6397 63.97%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.6099 60.99%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity - 0.7653 76.53%
Acute Oral Toxicity (c) III 0.7277 72.77%
Estrogen receptor binding + 0.7136 71.36%
Androgen receptor binding + 0.7016 70.16%
Thyroid receptor binding + 0.6441 64.41%
Glucocorticoid receptor binding - 0.8257 82.57%
Aromatase binding - 0.6118 61.18%
PPAR gamma + 0.6948 69.48%
Honey bee toxicity - 0.9573 95.73%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5550 55.50%
Fish aquatic toxicity + 0.9666 96.66%

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 96.75% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.81% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.73% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.96% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.53% 96.09%
CHEMBL5805 Q9NR97 Toll-like receptor 8 88.40% 96.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.52% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.17% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 86.59% 94.73%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.38% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.20% 95.56%
CHEMBL3902 P09211 Glutathione S-transferase Pi 83.46% 93.81%
CHEMBL3891 P07384 Calpain 1 82.57% 93.04%
CHEMBL3761 Q9HCG7 Beta-glucosidase 81.76% 99.00%
CHEMBL2535 P11166 Glucose transporter 81.01% 98.75%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.23% 100.00%

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.
Gluta usitata
Knema glomerata

Cross-Links

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PubChem 44575633
LOTUS LTS0174242
wikiData Q105248459