Decarboxy-2'-O-methyldivaricatic acid
| Internal ID | 73b092ee-f986-4a40-a29c-a0aa66f853c7 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (3-methoxy-5-propylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O5/c1-5-7-14-9-16(24-3)12-18(10-14)26-21(23)20-15(8-6-2)11-17(25-4)13-19(20)22/h9-13,22H,5-8H2,1-4H3 |
| InChI Key | JKMXDCXIFDAEJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| (3-methoxy-5-propylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate |
| RefChem:131242 |
| CHEBI:209040 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9776 | 97.76% |
| Caco-2 | + | 0.8280 | 82.80% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8919 | 89.19% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8023 | 80.23% |
| P-glycoprotein inhibitior | + | 0.7150 | 71.50% |
| P-glycoprotein substrate | - | 0.7135 | 71.35% |
| CYP3A4 substrate | - | 0.5227 | 52.27% |
| CYP2C9 substrate | - | 0.6240 | 62.40% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | - | 0.8810 | 88.10% |
| CYP2C9 inhibition | + | 0.5988 | 59.88% |
| CYP2C19 inhibition | + | 0.5749 | 57.49% |
| CYP2D6 inhibition | - | 0.8574 | 85.74% |
| CYP1A2 inhibition | + | 0.6454 | 64.54% |
| CYP2C8 inhibition | + | 0.6217 | 62.17% |
| CYP inhibitory promiscuity | + | 0.5263 | 52.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6654 | 66.54% |
| Carcinogenicity (trinary) | Non-required | 0.6512 | 65.12% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.7147 | 71.47% |
| Skin irritation | - | 0.8332 | 83.32% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7529 | 75.29% |
| Micronuclear | - | 0.6826 | 68.26% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9316 | 93.16% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5078 | 50.78% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4525 | 45.25% |
| Acute Oral Toxicity (c) | III | 0.4524 | 45.24% |
| Estrogen receptor binding | + | 0.8019 | 80.19% |
| Androgen receptor binding | + | 0.6186 | 61.86% |
| Thyroid receptor binding | + | 0.5684 | 56.84% |
| Glucocorticoid receptor binding | + | 0.7820 | 78.20% |
| Aromatase binding | + | 0.6875 | 68.75% |
| PPAR gamma | + | 0.7540 | 75.40% |
| Honey bee toxicity | - | 0.8271 | 82.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 96.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.53% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.41% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.92% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.14% | 98.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.77% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.33% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.20% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.53% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.88% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.40% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.74% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.04% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588195 |
| LOTUS | LTS0177828 |
| wikiData | Q104169635 |