[4-(3-Hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-3-methoxy-5-methylphenyl] 2-hydroxy-4-methoxy-6-methylbenzoate
| Internal ID | cd8b1422-be02-43b9-bd21-f0f8a23494f1 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-3-methoxy-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)O)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)O)OC)O)OC |
| InChI | InChI=1S/C27H26O10/c1-13-7-16(33-4)10-19(28)23(13)26(31)37-18-9-15(3)24(21(12-18)34-5)27(32)36-17-8-14(2)22(20(29)11-17)25(30)35-6/h7-12,28-29H,1-6H3 |
| InChI Key | KAQZQIDWGNABJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H26O10 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [4-(3-Hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-3-methoxy-5-methylphenyl] 2-hydroxy-4-methoxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c0e64ce0-84a1-11ee-9150-97972a1c3ae0.jpg "2D Structure of [4-(3-Hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-3-methoxy-5-methylphenyl] 2-hydroxy-4-methoxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | - | 0.5851 | 58.51% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.9231 | 92.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9482 | 94.82% |
| OATP1B3 inhibitior | - | 0.3910 | 39.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8725 | 87.25% |
| P-glycoprotein inhibitior | + | 0.8354 | 83.54% |
| 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 | - | 0.9315 | 93.15% |
| CYP2C9 inhibition | - | 0.8603 | 86.03% |
| CYP2C19 inhibition | - | 0.9104 | 91.04% |
| CYP2D6 inhibition | - | 0.8949 | 89.49% |
| CYP1A2 inhibition | - | 0.5801 | 58.01% |
| CYP2C8 inhibition | + | 0.5522 | 55.22% |
| CYP inhibitory promiscuity | - | 0.7872 | 78.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6389 | 63.89% |
| Carcinogenicity (trinary) | Non-required | 0.6837 | 68.37% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.8219 | 82.19% |
| Skin irritation | - | 0.8415 | 84.15% |
| Skin corrosion | - | 0.9786 | 97.86% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9204 | 92.04% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5353 | 53.53% |
| skin sensitisation | - | 0.9778 | 97.78% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6170 | 61.70% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4550 | 45.50% |
| Acute Oral Toxicity (c) | II | 0.7508 | 75.08% |
| Estrogen receptor binding | + | 0.8323 | 83.23% |
| Androgen receptor binding | + | 0.5772 | 57.72% |
| Thyroid receptor binding | + | 0.5824 | 58.24% |
| Glucocorticoid receptor binding | + | 0.7582 | 75.82% |
| Aromatase binding | + | 0.6573 | 65.73% |
| PPAR gamma | + | 0.7358 | 73.58% |
| Honey bee toxicity | - | 0.8510 | 85.10% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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!
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| There are no matching plants. |
| PubChem | 163066241 |
| LOTUS | LTS0000113 |
| wikiData | Q105137968 |