2-Methoxy-5-tridec-8-enylbenzene-1,3-diol

Details

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Internal ID 56ee384f-4e43-4fb1-8cc1-1bfb7a2e8980
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 2-methoxy-5-tridec-8-enylbenzene-1,3-diol
SMILES (Canonical) CCCCC=CCCCCCCCC1=CC(=C(C(=C1)O)OC)O
SMILES (Isomeric) CCCCC=CCCCCCCCC1=CC(=C(C(=C1)O)OC)O
InChI InChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-18(21)20(23-2)19(22)16-17/h6-7,15-16,21-22H,3-5,8-14H2,1-2H3
InChI Key RAPHXYUQUCCBAG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32O3
Molecular Weight 320.50 g/mol
Exact Mass 320.23514488 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.74
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Methoxy-5-tridec-8-enylbenzene-1,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9812 98.12%
Caco-2 + 0.8173 81.73%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7844 78.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7526 75.26%
OATP1B3 inhibitior + 0.9599 95.99%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7588 75.88%
BSEP inhibitior + 0.8274 82.74%
P-glycoprotein inhibitior - 0.5170 51.70%
P-glycoprotein substrate - 0.8391 83.91%
CYP3A4 substrate - 0.5188 51.88%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate + 0.3925 39.25%
CYP3A4 inhibition - 0.5087 50.87%
CYP2C9 inhibition - 0.5564 55.64%
CYP2C19 inhibition + 0.5896 58.96%
CYP2D6 inhibition - 0.6785 67.85%
CYP1A2 inhibition + 0.7281 72.81%
CYP2C8 inhibition + 0.5601 56.01%
CYP inhibitory promiscuity + 0.7229 72.29%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8366 83.66%
Carcinogenicity (trinary) Non-required 0.7132 71.32%
Eye corrosion - 0.8916 89.16%
Eye irritation - 0.5655 56.55%
Skin irritation - 0.5615 56.15%
Skin corrosion - 0.7537 75.37%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8474 84.74%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.6389 63.89%
skin sensitisation + 0.6846 68.46%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.8213 82.13%
Acute Oral Toxicity (c) III 0.6446 64.46%
Estrogen receptor binding + 0.6970 69.70%
Androgen receptor binding + 0.5914 59.14%
Thyroid receptor binding + 0.7082 70.82%
Glucocorticoid receptor binding + 0.6383 63.83%
Aromatase binding - 0.5736 57.36%
PPAR gamma + 0.8756 87.56%
Honey bee toxicity - 0.9682 96.82%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.7637 76.37%
Fish aquatic toxicity + 0.9919 99.19%

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 96.98% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.17% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.86% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.57% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.67% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.07% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.00% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.41% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.96% 100.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.79% 92.68%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 82.70% 98.11%
CHEMBL3401 O75469 Pregnane X receptor 82.54% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.69% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.02% 96.00%

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.
Ardisia compressa

Cross-Links

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PubChem 163031010
LOTUS LTS0231129
wikiData Q105232798