2-[(1S)-1-ethoxy-3-phenylpropyl]-1,3,5-trimethoxybenzene
| Internal ID | a1df947c-c094-4c50-b133-4208e677920c |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids |
| IUPAC Name | 2-[(1S)-1-ethoxy-3-phenylpropyl]-1,3,5-trimethoxybenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O4/c1-5-24-17(12-11-15-9-7-6-8-10-15)20-18(22-3)13-16(21-2)14-19(20)23-4/h6-10,13-14,17H,5,11-12H2,1-4H3/t17-/m0/s1 |
| InChI Key | AOXIXAULBXBHFC-KRWDZBQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 36.90 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[(1S)-1-ethoxy-3-phenylpropyl]-1,3,5-trimethoxybenzene](https://plantaedb.com/storage/docs/compounds/2023/11/2-1s-1-ethoxy-3-phenylpropyl-135-trimethoxybenzene.jpg "2D Structure of 2-[(1S)-1-ethoxy-3-phenylpropyl]-1,3,5-trimethoxybenzene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.9393 | 93.93% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9133 | 91.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8443 | 84.43% |
| P-glycoprotein inhibitior | + | 0.8535 | 85.35% |
| P-glycoprotein substrate | - | 0.5475 | 54.75% |
| CYP3A4 substrate | + | 0.5217 | 52.17% |
| CYP2C9 substrate | - | 0.7825 | 78.25% |
| CYP2D6 substrate | + | 0.4475 | 44.75% |
| CYP3A4 inhibition | - | 0.6464 | 64.64% |
| CYP2C9 inhibition | - | 0.6330 | 63.30% |
| CYP2C19 inhibition | + | 0.7999 | 79.99% |
| CYP2D6 inhibition | - | 0.8903 | 89.03% |
| CYP1A2 inhibition | + | 0.7902 | 79.02% |
| CYP2C8 inhibition | + | 0.4789 | 47.89% |
| CYP inhibitory promiscuity | + | 0.7968 | 79.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7643 | 76.43% |
| Carcinogenicity (trinary) | Non-required | 0.6742 | 67.42% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8612 | 86.12% |
| Skin irritation | - | 0.9207 | 92.07% |
| Skin corrosion | - | 0.9835 | 98.35% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8938 | 89.38% |
| Micronuclear | - | 0.7626 | 76.26% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8818 | 88.18% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7089 | 70.89% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5953 | 59.53% |
| Acute Oral Toxicity (c) | III | 0.5726 | 57.26% |
| Estrogen receptor binding | + | 0.7286 | 72.86% |
| Androgen receptor binding | + | 0.7068 | 70.68% |
| Thyroid receptor binding | + | 0.5841 | 58.41% |
| Glucocorticoid receptor binding | + | 0.6505 | 65.05% |
| Aromatase binding | - | 0.7674 | 76.74% |
| PPAR gamma | - | 0.5848 | 58.48% |
| Honey bee toxicity | - | 0.8571 | 85.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.67% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.98% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.15% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 89.08% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.29% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.97% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.77% | 92.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.51% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.66% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.98% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.85% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.04% | 93.99% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.08% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.56% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.20% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.18% | 97.14% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.81% | 94.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163103390 |
| LOTUS | LTS0224067 |
| wikiData | Q104916022 |