[(1S,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate
| Internal ID | ea4a5686-5cf6-46dd-9cc5-5fd5d94661e8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls |
| IUPAC Name | [(1S,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate |
| SMILES (Canonical) | CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC |
| SMILES (Isomeric) | C[C@@H]([C@H](C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC |
| InChI | InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3/t15-,23+/m0/s1 |
| InChI Key | SITDJJDXDVFCAP-NPMXOYFQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O7 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 72.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(1S,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/1s2s-1-34-dimethoxyphenyl-2-26-dimethoxy-4-prop-2-enylphenoxypropyl-acetate.jpg "2D Structure of [(1S,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.6454 | 64.54% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7882 | 78.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8717 | 87.17% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9155 | 91.55% |
| P-glycoprotein inhibitior | + | 0.9098 | 90.98% |
| P-glycoprotein substrate | - | 0.5692 | 56.92% |
| CYP3A4 substrate | + | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8045 | 80.45% |
| CYP3A4 inhibition | + | 0.7222 | 72.22% |
| CYP2C9 inhibition | - | 0.8910 | 89.10% |
| CYP2C19 inhibition | + | 0.6499 | 64.99% |
| CYP2D6 inhibition | - | 0.9224 | 92.24% |
| CYP1A2 inhibition | + | 0.6551 | 65.51% |
| CYP2C8 inhibition | + | 0.5266 | 52.66% |
| CYP inhibitory promiscuity | + | 0.7998 | 79.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7514 | 75.14% |
| Carcinogenicity (trinary) | Non-required | 0.6009 | 60.09% |
| Eye corrosion | - | 0.9571 | 95.71% |
| Eye irritation | - | 0.7745 | 77.45% |
| Skin irritation | - | 0.8621 | 86.21% |
| Skin corrosion | - | 0.9855 | 98.55% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7644 | 76.44% |
| Micronuclear | + | 0.5366 | 53.66% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9013 | 90.13% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5392 | 53.92% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5675 | 56.75% |
| Acute Oral Toxicity (c) | III | 0.5924 | 59.24% |
| Estrogen receptor binding | + | 0.8329 | 83.29% |
| Androgen receptor binding | - | 0.5860 | 58.60% |
| Thyroid receptor binding | + | 0.6933 | 69.33% |
| Glucocorticoid receptor binding | + | 0.7077 | 70.77% |
| Aromatase binding | - | 0.5896 | 58.96% |
| PPAR gamma | + | 0.5696 | 56.96% |
| Honey bee toxicity | - | 0.8345 | 83.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6052 | 60.52% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.35% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.63% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.03% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.92% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.09% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.08% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.06% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.81% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.53% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.28% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.81% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.99% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.42% | 91.11% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 83.14% | 97.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.29% | 95.56% |
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