[3-Methoxy-4-(3-methoxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2-hydroxy-4-methoxy-6-methylbenzoate
| Internal ID | 60df8352-263c-47cb-8c6c-072b3e601394 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [3-methoxy-4-(3-methoxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2-hydroxy-4-methoxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)OC)OC)OC)O)OC |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)OC)OC)OC)O)OC |
| InChI | InChI=1S/C28H28O10/c1-14-8-17(33-4)11-20(29)23(14)27(31)37-18-10-16(3)25(22(13-18)35-6)28(32)38-19-9-15(2)24(26(30)36-7)21(12-19)34-5/h8-13,29H,1-7H3 |
| InChI Key | CLEHMTXTAFHJOE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H28O10 |
| Molecular Weight | 524.50 g/mol |
| Exact Mass | 524.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [3-Methoxy-4-(3-methoxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2-hydroxy-4-methoxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/562b69e0-8599-11ee-9dd4-ebb020557d05.jpg "2D Structure of [3-Methoxy-4-(3-methoxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2-hydroxy-4-methoxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.5511 | 55.11% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.9192 | 91.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9482 | 94.82% |
| OATP1B3 inhibitior | + | 0.8045 | 80.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9168 | 91.68% |
| P-glycoprotein inhibitior | + | 0.8542 | 85.42% |
| P-glycoprotein substrate | - | 0.8706 | 87.06% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8076 | 80.76% |
| CYP2D6 substrate | - | 0.8516 | 85.16% |
| CYP3A4 inhibition | - | 0.9190 | 91.90% |
| CYP2C9 inhibition | - | 0.9540 | 95.40% |
| CYP2C19 inhibition | - | 0.9388 | 93.88% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5522 | 55.22% |
| CYP inhibitory promiscuity | - | 0.8212 | 82.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6389 | 63.89% |
| Carcinogenicity (trinary) | Non-required | 0.6716 | 67.16% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.8262 | 82.62% |
| Skin irritation | - | 0.8278 | 82.78% |
| Skin corrosion | - | 0.9860 | 98.60% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8870 | 88.70% |
| Micronuclear | + | 0.5907 | 59.07% |
| Hepatotoxicity | + | 0.5353 | 53.53% |
| skin sensitisation | - | 0.9810 | 98.10% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4550 | 45.50% |
| Acute Oral Toxicity (c) | II | 0.7393 | 73.93% |
| Estrogen receptor binding | + | 0.8498 | 84.98% |
| Androgen receptor binding | + | 0.5472 | 54.72% |
| Thyroid receptor binding | + | 0.5967 | 59.67% |
| Glucocorticoid receptor binding | + | 0.7804 | 78.04% |
| Aromatase binding | + | 0.6795 | 67.95% |
| PPAR gamma | + | 0.7338 | 73.38% |
| Honey bee toxicity | - | 0.8510 | 85.10% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 94.54% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.61% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.59% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.10% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.45% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.32% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.13% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.45% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.80% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.60% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.62% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.47% | 93.65% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.22% | 92.94% |
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 | 163069661 |
| LOTUS | LTS0242070 |
| wikiData | Q105033413 |