Lecanorin D
| Internal ID | d5748288-8491-4e7e-9830-276a60957ee0 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (3-hydroxy-2,4,5-trimethylphenyl) 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2)C)C)O)C)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2)C)C)O)C)O)O |
| InChI | InChI=1S/C17H18O5/c1-8-6-14(11(4)16(20)10(8)3)22-17(21)15-9(2)5-12(18)7-13(15)19/h5-7,18-20H,1-4H3 |
| InChI Key | BEFOTXLNBXMRFI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H18O5 |
| Molecular Weight | 302.32 g/mol |
| Exact Mass | 302.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (3-hydroxy-2,4,5-trimethylphenyl) 2,4-dihydroxy-6-methylbenzoate |
| RefChem:152685 |
| 3-Hydroxy-2,4,5-trimethylphenyl 2,4-dihydroxy-6-methylbenzoic acid |
| CHEBI:214139 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9706 | 97.06% |
| Caco-2 | + | 0.9281 | 92.81% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8876 | 88.76% |
| OATP2B1 inhibitior | - | 0.5747 | 57.47% |
| OATP1B1 inhibitior | + | 0.9471 | 94.71% |
| OATP1B3 inhibitior | - | 0.2965 | 29.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6875 | 68.75% |
| P-glycoprotein inhibitior | - | 0.8052 | 80.52% |
| P-glycoprotein substrate | - | 0.9171 | 91.71% |
| CYP3A4 substrate | - | 0.5242 | 52.42% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.6637 | 66.37% |
| CYP2C9 inhibition | - | 0.5522 | 55.22% |
| CYP2C19 inhibition | - | 0.6622 | 66.22% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | + | 0.5576 | 55.76% |
| CYP2C8 inhibition | + | 0.5687 | 56.87% |
| CYP inhibitory promiscuity | + | 0.5681 | 56.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7482 | 74.82% |
| Carcinogenicity (trinary) | Non-required | 0.7167 | 71.67% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | + | 0.7778 | 77.78% |
| Skin irritation | - | 0.7765 | 77.65% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8661 | 86.61% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5164 | 51.64% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7689 | 76.89% |
| Acute Oral Toxicity (c) | III | 0.6874 | 68.74% |
| Estrogen receptor binding | + | 0.7795 | 77.95% |
| Androgen receptor binding | + | 0.6718 | 67.18% |
| Thyroid receptor binding | + | 0.6817 | 68.17% |
| Glucocorticoid receptor binding | + | 0.5462 | 54.62% |
| Aromatase binding | + | 0.5588 | 55.88% |
| PPAR gamma | + | 0.6775 | 67.75% |
| Honey bee toxicity | - | 0.8450 | 84.50% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3194 | P02766 | Transthyretin | 90.72% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.89% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.33% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.00% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.48% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.06% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.58% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.33% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.30% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.02% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.25% | 96.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.68% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.34% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.94% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587246 |
| LOTUS | LTS0142088 |
| wikiData | Q77561051 |