1,2-Dimethoxy-3-pentadeca-7,10-dienylbenzene
| Internal ID | 0c078876-fee6-4591-ad96-be7b9973918f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 1,2-dimethoxy-3-pentadeca-7,10-dienylbenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24-2)23(21)25-3/h7-8,10-11,17,19-20H,4-6,9,12-16,18H2,1-3H3 |
| InChI Key | QKVPVZPGUUHBMD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H36O2 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 6.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8350 | 83.50% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7010 | 70.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8625 | 86.25% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8770 | 87.70% |
| P-glycoprotein inhibitior | + | 0.8614 | 86.14% |
| P-glycoprotein substrate | - | 0.6022 | 60.22% |
| CYP3A4 substrate | + | 0.5430 | 54.30% |
| CYP2C9 substrate | - | 0.5856 | 58.56% |
| CYP2D6 substrate | + | 0.3999 | 39.99% |
| CYP3A4 inhibition | - | 0.8280 | 82.80% |
| CYP2C9 inhibition | - | 0.8893 | 88.93% |
| CYP2C19 inhibition | - | 0.5330 | 53.30% |
| CYP2D6 inhibition | - | 0.8241 | 82.41% |
| CYP1A2 inhibition | + | 0.6329 | 63.29% |
| CYP2C8 inhibition | + | 0.6947 | 69.47% |
| CYP inhibitory promiscuity | + | 0.5746 | 57.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7363 | 73.63% |
| Carcinogenicity (trinary) | Non-required | 0.5961 | 59.61% |
| Eye corrosion | - | 0.8216 | 82.16% |
| Eye irritation | - | 0.8050 | 80.50% |
| Skin irritation | - | 0.6455 | 64.55% |
| Skin corrosion | - | 0.9059 | 90.59% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9443 | 94.43% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5933 | 59.33% |
| skin sensitisation | + | 0.6473 | 64.73% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5145 | 51.45% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5596 | 55.96% |
| Acute Oral Toxicity (c) | III | 0.8151 | 81.51% |
| Estrogen receptor binding | + | 0.7242 | 72.42% |
| Androgen receptor binding | - | 0.5636 | 56.36% |
| Thyroid receptor binding | + | 0.5469 | 54.69% |
| Glucocorticoid receptor binding | - | 0.5255 | 52.55% |
| Aromatase binding | - | 0.7609 | 76.09% |
| PPAR gamma | + | 0.5658 | 56.58% |
| Honey bee toxicity | - | 0.9624 | 96.24% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.82% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.53% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.45% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.29% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.21% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.57% | 93.31% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 91.08% | 94.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.37% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.84% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.05% | 98.75% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.34% | 93.04% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.54% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.71% | 91.11% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 85.13% | 90.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.85% | 92.62% |
| CHEMBL240 | Q12809 | HERG | 84.74% | 89.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.44% | 93.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.00% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162866448 |
| LOTUS | LTS0011151 |
| wikiData | Q105223366 |