5-Hexenoic acid, 6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylene)-3-methyl-, methyl ester, (2E,3S,4S,5E)-
| Internal ID | 0797f6c0-ec1d-43fa-b4e4-5c1b4f137789 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | methyl (E,2E,3S,4S)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhex-5-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H23ClO5/c1-12(14(11-21-2)18(20)24-5)16(22-3)9-7-13-6-8-15(19)17(10-13)23-4/h6-12,16H,1-5H3/b9-7+,14-11+/t12-,16-/m0/s1 |
| InChI Key | DPNYGWABRKPFDE-PQHZCZHCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H23ClO5 |
| Molecular Weight | 354.80 g/mol |
| Exact Mass | 354.1234015 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| (-)-oudemansin B |
| CHEMBL1094280 |
| DTXSID401113353 |
| 5-Hexenoic acid, 6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylene)-3-methyl-, methyl ester, (2E,3S,4S,5E)- |
| Methyl (2E,3S,4S,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylene)-3-methyl-5-hexenoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.8610 | 86.10% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8287 | 82.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9070 | 90.70% |
| OATP1B3 inhibitior | + | 0.9703 | 97.03% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8913 | 89.13% |
| P-glycoprotein inhibitior | + | 0.6287 | 62.87% |
| P-glycoprotein substrate | - | 0.8083 | 80.83% |
| CYP3A4 substrate | + | 0.5539 | 55.39% |
| CYP2C9 substrate | - | 0.8142 | 81.42% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.8642 | 86.42% |
| CYP2C9 inhibition | - | 0.8283 | 82.83% |
| CYP2C19 inhibition | + | 0.6773 | 67.73% |
| CYP2D6 inhibition | - | 0.9455 | 94.55% |
| CYP1A2 inhibition | + | 0.5151 | 51.51% |
| CYP2C8 inhibition | + | 0.5779 | 57.79% |
| CYP inhibitory promiscuity | + | 0.6562 | 65.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5692 | 56.92% |
| Carcinogenicity (trinary) | Non-required | 0.4799 | 47.99% |
| Eye corrosion | - | 0.9320 | 93.20% |
| Eye irritation | - | 0.8780 | 87.80% |
| Skin irritation | - | 0.6494 | 64.94% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8356 | 83.56% |
| Micronuclear | + | 0.5940 | 59.40% |
| Hepatotoxicity | + | 0.5344 | 53.44% |
| skin sensitisation | - | 0.6950 | 69.50% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5168 | 51.68% |
| Estrogen receptor binding | + | 0.9165 | 91.65% |
| Androgen receptor binding | - | 0.5695 | 56.95% |
| Thyroid receptor binding | + | 0.7298 | 72.98% |
| Glucocorticoid receptor binding | + | 0.5757 | 57.57% |
| Aromatase binding | + | 0.6589 | 65.89% |
| PPAR gamma | - | 0.5276 | 52.76% |
| Honey bee toxicity | - | 0.8253 | 82.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5892 | 58.92% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.49% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 95.42% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.14% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.07% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.48% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.28% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.83% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.31% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.42% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.50% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.45% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.25% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 82.44% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.17% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.11% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.60% | 90.20% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.22% | 92.29% |
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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| There are no matching plants. |
| PubChem | 6440791 |
| LOTUS | LTS0164819 |
| wikiData | Q104986618 |