2-(1,1-Diallylbut-3-Enyl)-5-Nonylphenol
| Internal ID | c2b6567e-5ad7-4eb4-8cbb-3034563cea3d |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | 5-nonyl-2-(4-prop-2-enylhepta-1,6-dien-4-yl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O/c1-5-9-10-11-12-13-14-15-22-16-17-23(24(26)21-22)25(18-6-2,19-7-3)20-8-4/h6-8,16-17,21,26H,2-5,9-15,18-20H2,1H3 |
| InChI Key | KQGCECAJFLDXBC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38O |
| Molecular Weight | 354.60 g/mol |
| Exact Mass | 354.292265831 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 7.65 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| 2-(1,1-diallylbut-3-enyl)-5-nonylphenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.5813 | 58.13% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6795 | 67.95% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8563 | 85.63% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7298 | 72.98% |
| P-glycoprotein inhibitior | - | 0.5410 | 54.10% |
| P-glycoprotein substrate | - | 0.7261 | 72.61% |
| CYP3A4 substrate | - | 0.5209 | 52.09% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | + | 0.3489 | 34.89% |
| CYP3A4 inhibition | - | 0.5999 | 59.99% |
| CYP2C9 inhibition | - | 0.6750 | 67.50% |
| CYP2C19 inhibition | - | 0.5443 | 54.43% |
| CYP2D6 inhibition | - | 0.8518 | 85.18% |
| CYP1A2 inhibition | + | 0.6259 | 62.59% |
| CYP2C8 inhibition | + | 0.7494 | 74.94% |
| CYP inhibitory promiscuity | + | 0.5712 | 57.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7211 | 72.11% |
| Carcinogenicity (trinary) | Non-required | 0.6566 | 65.66% |
| Eye corrosion | + | 0.5611 | 56.11% |
| Eye irritation | + | 0.6271 | 62.71% |
| Skin irritation | + | 0.5957 | 59.57% |
| Skin corrosion | - | 0.6765 | 67.65% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8208 | 82.08% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.7915 | 79.15% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5501 | 55.01% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7653 | 76.53% |
| Acute Oral Toxicity (c) | III | 0.7888 | 78.88% |
| Estrogen receptor binding | + | 0.8505 | 85.05% |
| Androgen receptor binding | + | 0.7615 | 76.15% |
| Thyroid receptor binding | + | 0.7804 | 78.04% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5720 | 57.20% |
| PPAR gamma | + | 0.8716 | 87.16% |
| Honey bee toxicity | - | 0.9567 | 95.67% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8704 | 87.04% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.16% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.98% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.88% | 92.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.25% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.68% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.13% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.72% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.34% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.14% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.45% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.19% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.01% | 92.86% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.55% | 95.17% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 88.31% | 94.01% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.96% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.84% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.31% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.35% | 97.05% |
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.
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| PubChem | 76317396 |
| LOTUS | LTS0168348 |
| wikiData | Q77563452 |