1,2-dimethoxy-3-[(E)-pentadec-8-enyl]benzene
| Internal ID | 6ee7a2c1-48eb-432b-913b-09560f6dac75 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 1,2-dimethoxy-3-[(E)-pentadec-8-enyl]benzene |
| SMILES (Canonical) | CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)OC)OC |
| SMILES (Isomeric) | CCCCCC/C=C/CCCCCCCC1=C(C(=CC=C1)OC)OC |
| InChI | InChI=1S/C23H38O2/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/h9-10,17,19-20H,4-8,11-16,18H2,1-3H3/b10-9+ |
| InChI Key | PGUSQOTWFVEEKG-MDZDMXLPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H38O2 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 7.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 1,2-dimethoxy-3-[(E)-pentadec-8-enyl]benzene](https://plantaedb.com/storage/docs/compounds/2023/11/12-dimethoxy-3-e-pentadec-8-enylbenzene.jpg "2D Structure of 1,2-dimethoxy-3-[(E)-pentadec-8-enyl]benzene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8586 | 85.86% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7010 | 70.10% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9015 | 90.15% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8425 | 84.25% |
| P-glycoprotein inhibitior | + | 0.6555 | 65.55% |
| P-glycoprotein substrate | - | 0.6353 | 63.53% |
| CYP3A4 substrate | + | 0.5159 | 51.59% |
| 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 | + | 0.6805 | 68.05% |
| 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 | - | 0.6945 | 69.45% |
| Skin irritation | - | 0.6455 | 64.55% |
| Skin corrosion | - | 0.9059 | 90.59% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8996 | 89.96% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6683 | 66.83% |
| skin sensitisation | + | 0.6473 | 64.73% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5145 | 51.45% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6238 | 62.38% |
| Acute Oral Toxicity (c) | III | 0.8151 | 81.51% |
| Estrogen receptor binding | - | 0.4771 | 47.71% |
| Androgen receptor binding | - | 0.4810 | 48.10% |
| Thyroid receptor binding | + | 0.5394 | 53.94% |
| Glucocorticoid receptor binding | - | 0.4875 | 48.75% |
| Aromatase binding | - | 0.7046 | 70.46% |
| PPAR gamma | + | 0.5953 | 59.53% |
| Honey bee toxicity | - | 0.9603 | 96.03% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.8800 | 88.00% |
| 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 | 98.12% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.13% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.35% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.37% | 93.31% |
| CHEMBL240 | Q12809 | HERG | 92.80% | 89.76% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.57% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.35% | 93.99% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 90.86% | 94.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.74% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.67% | 89.62% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.48% | 89.63% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.09% | 93.04% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.90% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.75% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.86% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.70% | 93.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.98% | 96.25% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.60% | 91.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.10% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14886133 |
| LOTUS | LTS0141641 |
| wikiData | Q105208709 |