N-[2-(3-chloro-4-hydroxyphenyl)ethenyl]-3,9-dihydroxy-2,4-dimethoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide
| Internal ID | 5ae5d04b-df43-4a76-a25a-48ed1f3f2242 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | N-[2-(3-chloro-4-hydroxyphenyl)ethenyl]-3,9-dihydroxy-2,4-dimethoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide |
| SMILES (Canonical) | CCCCC(C)C(C(C)C(=O)C(=CC(C(C(C(=O)NC=CC1=CC(=C(C=C1)O)Cl)OC)O)OC)C)O |
| SMILES (Isomeric) | CCCCC(C)C(C(C)C(=O)C(=CC(C(C(C(=O)NC=CC1=CC(=C(C=C1)O)Cl)OC)O)OC)C)O |
| InChI | InChI=1S/C27H40ClNO7/c1-7-8-9-16(2)23(31)18(4)24(32)17(3)14-22(35-5)25(33)26(36-6)27(34)29-13-12-19-10-11-21(30)20(28)15-19/h10-16,18,22-23,25-26,30-31,33H,7-9H2,1-6H3,(H,29,34) |
| InChI Key | FYBGSKAWXCBCIQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40ClNO7 |
| Molecular Weight | 526.10 g/mol |
| Exact Mass | 525.2493303 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of N-[2-(3-chloro-4-hydroxyphenyl)ethenyl]-3,9-dihydroxy-2,4-dimethoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/ec666fd0-85f2-11ee-8a64-293a0080129a.jpg "2D Structure of N-[2-(3-chloro-4-hydroxyphenyl)ethenyl]-3,9-dihydroxy-2,4-dimethoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9492 | 94.92% |
| Caco-2 | - | 0.7449 | 74.49% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8423 | 84.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8488 | 84.88% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.9052 | 90.52% |
| P-glycoprotein inhibitior | + | 0.6502 | 65.02% |
| P-glycoprotein substrate | + | 0.6164 | 61.64% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | + | 0.5940 | 59.40% |
| CYP2C9 inhibition | - | 0.6780 | 67.80% |
| CYP2C19 inhibition | - | 0.5667 | 56.67% |
| CYP2D6 inhibition | - | 0.8039 | 80.39% |
| CYP1A2 inhibition | - | 0.6223 | 62.23% |
| CYP2C8 inhibition | + | 0.6893 | 68.93% |
| CYP inhibitory promiscuity | + | 0.6768 | 67.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7953 | 79.53% |
| Carcinogenicity (trinary) | Non-required | 0.6188 | 61.88% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9485 | 94.85% |
| Skin irritation | - | 0.7797 | 77.97% |
| Skin corrosion | - | 0.9292 | 92.92% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8154 | 81.54% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5278 | 52.78% |
| skin sensitisation | - | 0.8198 | 81.98% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.8609 | 86.09% |
| Acute Oral Toxicity (c) | III | 0.6064 | 60.64% |
| Estrogen receptor binding | + | 0.7092 | 70.92% |
| Androgen receptor binding | + | 0.7682 | 76.82% |
| Thyroid receptor binding | + | 0.6051 | 60.51% |
| Glucocorticoid receptor binding | + | 0.6054 | 60.54% |
| Aromatase binding | - | 0.4949 | 49.49% |
| PPAR gamma | + | 0.5883 | 58.83% |
| Honey bee toxicity | - | 0.8476 | 84.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6349 | 63.49% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.52% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.04% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.92% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.91% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.10% | 92.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.11% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.71% | 97.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.52% | 97.29% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.94% | 92.88% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.77% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.89% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.03% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.74% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 83.90% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.49% | 91.19% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.08% | 85.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.04% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73077300 |
| LOTUS | LTS0250726 |
| wikiData | Q104166892 |