1,3-Dimethoxy-5-[(Z)-pentadec-10-enyl]benzene
| Internal ID | 133eb28a-e182-4734-bd67-425fa549825a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 1,3-dimethoxy-5-[(Z)-pentadec-10-enyl]benzene |
| SMILES (Canonical) | CCCCC=CCCCCCCCCCC1=CC(=CC(=C1)OC)OC |
| SMILES (Isomeric) | CCCC/C=C\CCCCCCCCCC1=CC(=CC(=C1)OC)OC |
| InChI | InChI=1S/C23H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24-2)20-23(19-21)25-3/h7-8,18-20H,4-6,9-17H2,1-3H3/b8-7- |
| InChI Key | VNUMDBCQWDYHOF-FPLPWBNLSA-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 |
| 34809-61-5 |
![2D Structure of 1,3-Dimethoxy-5-[(Z)-pentadec-10-enyl]benzene](https://plantaedb.com/storage/docs/compounds/2023/11/13-dimethoxy-5-z-pentadec-10-enylbenzene.jpg "2D Structure of 1,3-Dimethoxy-5-[(Z)-pentadec-10-enyl]benzene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7666 | 76.66% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5008 | 50.08% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.7470 | 74.70% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8784 | 87.84% |
| P-glycoprotein inhibitior | + | 0.6532 | 65.32% |
| P-glycoprotein substrate | - | 0.7493 | 74.93% |
| CYP3A4 substrate | - | 0.5501 | 55.01% |
| CYP2C9 substrate | - | 0.5856 | 58.56% |
| CYP2D6 substrate | + | 0.3999 | 39.99% |
| CYP3A4 inhibition | - | 0.7342 | 73.42% |
| CYP2C9 inhibition | - | 0.8914 | 89.14% |
| CYP2C19 inhibition | - | 0.5764 | 57.64% |
| CYP2D6 inhibition | - | 0.8684 | 86.84% |
| CYP1A2 inhibition | + | 0.6904 | 69.04% |
| CYP2C8 inhibition | + | 0.4849 | 48.49% |
| CYP inhibitory promiscuity | + | 0.5602 | 56.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6675 | 66.75% |
| Carcinogenicity (trinary) | Non-required | 0.6619 | 66.19% |
| Eye corrosion | - | 0.7167 | 71.67% |
| Eye irritation | - | 0.5135 | 51.35% |
| Skin irritation | - | 0.6421 | 64.21% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8742 | 87.42% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7066 | 70.66% |
| skin sensitisation | + | 0.6386 | 63.86% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5257 | 52.57% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7099 | 70.99% |
| Acute Oral Toxicity (c) | III | 0.8085 | 80.85% |
| Estrogen receptor binding | + | 0.6795 | 67.95% |
| Androgen receptor binding | + | 0.6217 | 62.17% |
| Thyroid receptor binding | + | 0.5736 | 57.36% |
| Glucocorticoid receptor binding | - | 0.4643 | 46.43% |
| Aromatase binding | - | 0.5521 | 55.21% |
| PPAR gamma | + | 0.6985 | 69.85% |
| Honey bee toxicity | - | 0.9552 | 95.52% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 | 98.37% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.92% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.21% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.13% | 91.11% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 87.56% | 90.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.91% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.68% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.84% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 83.77% | 89.76% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.63% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.80% | 94.45% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.62% | 87.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.06% | 95.56% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.62% | 86.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.60% | 100.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.49% | 92.68% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.19% | 97.29% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.17% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11100081 |
| LOTUS | LTS0013304 |
| wikiData | Q105289943 |