3-Methoxy-5-pentadec-10-enylphenol

Details

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Internal ID 39794f18-0573-4026-a4f0-13fdd577b946
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 3-methoxy-5-pentadec-10-enylphenol
SMILES (Canonical) CCCCC=CCCCCCCCCCC1=CC(=CC(=C1)OC)O
SMILES (Isomeric) CCCCC=CCCCCCCCCCC1=CC(=CC(=C1)OC)O
InChI InChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h6-7,17-19,23H,3-5,8-16H2,1-2H3
InChI Key NKOPRUNFJQCUCF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H36O2
Molecular Weight 332.50 g/mol
Exact Mass 332.271530387 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 8.40
Atomic LogP (AlogP) 6.81
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Methoxy-5-pentadec-10-enylphenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 + 0.7242 72.42%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6036 60.36%
OATP2B1 inhibitior - 0.8549 85.49%
OATP1B1 inhibitior + 0.7298 72.98%
OATP1B3 inhibitior + 0.9484 94.84%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8520 85.20%
P-glycoprotein inhibitior - 0.4534 45.34%
P-glycoprotein substrate - 0.7447 74.47%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate + 0.3925 39.25%
CYP3A4 inhibition - 0.6072 60.72%
CYP2C9 inhibition - 0.8377 83.77%
CYP2C19 inhibition + 0.5681 56.81%
CYP2D6 inhibition - 0.7983 79.83%
CYP1A2 inhibition + 0.7328 73.28%
CYP2C8 inhibition + 0.6937 69.37%
CYP inhibitory promiscuity + 0.5663 56.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6775 67.75%
Carcinogenicity (trinary) Non-required 0.7054 70.54%
Eye corrosion - 0.7063 70.63%
Eye irritation + 0.6176 61.76%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.7851 78.51%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8798 87.98%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.6665 66.65%
skin sensitisation + 0.7705 77.05%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.5585 55.85%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity - 0.6792 67.92%
Acute Oral Toxicity (c) III 0.7889 78.89%
Estrogen receptor binding + 0.7209 72.09%
Androgen receptor binding + 0.6757 67.57%
Thyroid receptor binding + 0.6419 64.19%
Glucocorticoid receptor binding - 0.4633 46.33%
Aromatase binding - 0.5311 53.11%
PPAR gamma + 0.8324 83.24%
Honey bee toxicity - 0.9560 95.60%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.7237 72.37%
Fish aquatic toxicity + 0.9826 98.26%

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 97.76% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.53% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 97.32% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.38% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.44% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.31% 96.95%
CHEMBL240 Q12809 HERG 87.66% 89.76%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 87.23% 92.68%
CHEMBL3401 O75469 Pregnane X receptor 87.00% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.00% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.50% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.21% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 84.83% 93.31%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.32% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.87% 95.56%
CHEMBL4208 P20618 Proteasome component C5 81.29% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.73% 95.89%
CHEMBL2535 P11166 Glucose transporter 80.19% 98.75%

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.
Iris domestica

Cross-Links

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PubChem 85127485
LOTUS LTS0129290
wikiData Q105180686