(5-But-2-en-2-yl-3-hydroxy-2-methylphenyl) 2-but-2-en-2-yl-3-chloro-4,6-dihydroxy-5-methylbenzoate
| Internal ID | 0365bbd9-d7f3-4c81-907f-7e9c56d89e36 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (5-but-2-en-2-yl-3-hydroxy-2-methylphenyl) 2-but-2-en-2-yl-3-chloro-4,6-dihydroxy-5-methylbenzoate |
| SMILES (Canonical) | CC=C(C)C1=CC(=C(C(=C1)OC(=O)C2=C(C(=C(C(=C2O)C)O)Cl)C(=CC)C)C)O |
| SMILES (Isomeric) | CC=C(C)C1=CC(=C(C(=C1)OC(=O)C2=C(C(=C(C(=C2O)C)O)Cl)C(=CC)C)C)O |
| InChI | InChI=1S/C23H25ClO5/c1-7-11(3)15-9-16(25)13(5)17(10-15)29-23(28)19-18(12(4)8-2)20(24)22(27)14(6)21(19)26/h7-10,25-27H,1-6H3 |
| InChI Key | AEQBAXLIEJZXPN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25ClO5 |
| Molecular Weight | 416.90 g/mol |
| Exact Mass | 416.1390516 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | + | 0.6500 | 65.00% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8637 | 86.37% |
| OATP2B1 inhibitior | - | 0.7116 | 71.16% |
| OATP1B1 inhibitior | + | 0.7997 | 79.97% |
| OATP1B3 inhibitior | + | 0.8669 | 86.69% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9172 | 91.72% |
| P-glycoprotein inhibitior | - | 0.5376 | 53.76% |
| P-glycoprotein substrate | - | 0.8576 | 85.76% |
| CYP3A4 substrate | + | 0.5575 | 55.75% |
| CYP2C9 substrate | - | 0.8064 | 80.64% |
| CYP2D6 substrate | - | 0.8785 | 87.85% |
| CYP3A4 inhibition | - | 0.7758 | 77.58% |
| CYP2C9 inhibition | + | 0.6965 | 69.65% |
| CYP2C19 inhibition | + | 0.7139 | 71.39% |
| CYP2D6 inhibition | - | 0.8753 | 87.53% |
| CYP1A2 inhibition | + | 0.6202 | 62.02% |
| CYP2C8 inhibition | + | 0.6039 | 60.39% |
| CYP inhibitory promiscuity | + | 0.8447 | 84.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6660 | 66.60% |
| Carcinogenicity (trinary) | Danger | 0.4986 | 49.86% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.5221 | 52.21% |
| Skin irritation | - | 0.6878 | 68.78% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5240 | 52.40% |
| Micronuclear | + | 0.6348 | 63.48% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.5481 | 54.81% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5979 | 59.79% |
| Acute Oral Toxicity (c) | III | 0.5428 | 54.28% |
| Estrogen receptor binding | + | 0.9365 | 93.65% |
| Androgen receptor binding | + | 0.5997 | 59.97% |
| Thyroid receptor binding | + | 0.7393 | 73.93% |
| Glucocorticoid receptor binding | + | 0.7667 | 76.67% |
| Aromatase binding | + | 0.6947 | 69.47% |
| PPAR gamma | + | 0.8586 | 85.86% |
| Honey bee toxicity | - | 0.8111 | 81.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5887 | 58.87% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.82% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.79% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 94.05% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.86% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.26% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.00% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.45% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.22% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.71% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.29% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.83% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.82% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.21% | 83.57% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.64% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85226200 |
| LOTUS | LTS0012682 |
| wikiData | Q104085170 |