Decarboxyperlatolic acid
| Internal ID | 6ae95cdf-7514-4094-bf22-1514c3f8d8eb |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-pentylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O5/c1-4-6-8-10-17-12-19(25)15-21(13-17)29-24(27)23-18(11-9-7-5-2)14-20(28-3)16-22(23)26/h12-16,25-26H,4-11H2,1-3H3 |
| InChI Key | NMNCVLXWLPXGJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 5.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| (3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-pentylbenzoate |
| RefChem:131253 |
| CHEBI:210314 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9780 | 97.80% |
| Caco-2 | + | 0.6107 | 61.07% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8811 | 88.11% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8746 | 87.46% |
| OATP1B3 inhibitior | + | 0.8464 | 84.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6123 | 61.23% |
| P-glycoprotein inhibitior | + | 0.7762 | 77.62% |
| P-glycoprotein substrate | - | 0.6095 | 60.95% |
| CYP3A4 substrate | + | 0.5604 | 56.04% |
| CYP2C9 substrate | - | 0.6240 | 62.40% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | - | 0.7035 | 70.35% |
| CYP2C9 inhibition | + | 0.6363 | 63.63% |
| CYP2C19 inhibition | + | 0.6158 | 61.58% |
| CYP2D6 inhibition | - | 0.7472 | 74.72% |
| CYP1A2 inhibition | + | 0.5851 | 58.51% |
| CYP2C8 inhibition | + | 0.7196 | 71.96% |
| CYP inhibitory promiscuity | + | 0.5997 | 59.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6854 | 68.54% |
| Carcinogenicity (trinary) | Non-required | 0.6955 | 69.55% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.5412 | 54.12% |
| Skin irritation | - | 0.7968 | 79.68% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3935 | 39.35% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5449 | 54.49% |
| skin sensitisation | - | 0.8817 | 88.17% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5808 | 58.08% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5467 | 54.67% |
| Acute Oral Toxicity (c) | III | 0.4357 | 43.57% |
| Estrogen receptor binding | + | 0.7070 | 70.70% |
| Androgen receptor binding | + | 0.8147 | 81.47% |
| Thyroid receptor binding | + | 0.5318 | 53.18% |
| Glucocorticoid receptor binding | + | 0.6988 | 69.88% |
| Aromatase binding | + | 0.6607 | 66.07% |
| PPAR gamma | + | 0.7901 | 79.01% |
| Honey bee toxicity | - | 0.8686 | 86.86% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6960 | 69.60% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.08% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.44% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.03% | 92.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.61% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.24% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.82% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.51% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.88% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.86% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.31% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 85.20% | 89.76% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.66% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.25% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.87% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.68% | 92.62% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.14% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.01% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588254 |
| LOTUS | LTS0174541 |
| wikiData | Q104172639 |