Patuletin 3,3'-di-O-sulfate
| Internal ID | 5975de8d-2ad1-45d8-992c-3dc5eb8e8f19 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 6-O-methylated flavonoids |
| IUPAC Name | [5,7-dihydroxy-2-(4-hydroxy-3-sulfooxyphenyl)-6-methoxy-4-oxochromen-3-yl] hydrogen sulfate |
| SMILES (Canonical) | COC1=C(C2=C(C=C1O)OC(=C(C2=O)OS(=O)(=O)O)C3=CC(=C(C=C3)O)OS(=O)(=O)O)O |
| SMILES (Isomeric) | COC1=C(C2=C(C=C1O)OC(=C(C2=O)OS(=O)(=O)O)C3=CC(=C(C=C3)O)OS(=O)(=O)O)O |
| InChI | InChI=1S/C16H12O14S2/c1-27-15-8(18)5-10-11(12(15)19)13(20)16(30-32(24,25)26)14(28-10)6-2-3-7(17)9(4-6)29-31(21,22)23/h2-5,17-19H,1H3,(H,21,22,23)(H,24,25,26) |
| InChI Key | KMCMUHSBUJKBFB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H12O14S2 |
| Molecular Weight | 492.40 g/mol |
| Exact Mass | 491.96684740 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| (5,7-dihydroxy-2-(4-hydroxy-3-sulfooxyphenyl)-6-methoxy-4-oxochromen-3-yl) hydrogen sulfate |
| [5,7-dihydroxy-2-(4-hydroxy-3-sulfooxyphenyl)-6-methoxy-4-oxochromen-3-yl] hydrogen sulfate |
| RefChem:170190 |
| Patuletin 3,3'-di-O-sulphate |
| Patuletin 3,3'-di-O-sulfuric acid |
| Patuletin 3,3'-di-O-sulphuric acid |
| 108925-76-4 |
| LMPK12113030 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8407 | 84.07% |
| Caco-2 | - | 0.7297 | 72.97% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4727 | 47.27% |
| OATP2B1 inhibitior | + | 0.5775 | 57.75% |
| OATP1B1 inhibitior | + | 0.9387 | 93.87% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6676 | 66.76% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8084 | 80.84% |
| CYP3A4 substrate | + | 0.5745 | 57.45% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8476 | 84.76% |
| CYP3A4 inhibition | - | 0.8699 | 86.99% |
| CYP2C9 inhibition | - | 0.8039 | 80.39% |
| CYP2C19 inhibition | - | 0.8368 | 83.68% |
| CYP2D6 inhibition | - | 0.8853 | 88.53% |
| CYP1A2 inhibition | - | 0.5273 | 52.73% |
| CYP2C8 inhibition | + | 0.7892 | 78.92% |
| CYP inhibitory promiscuity | - | 0.6390 | 63.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5418 | 54.18% |
| Carcinogenicity (trinary) | Non-required | 0.6398 | 63.98% |
| Eye corrosion | - | 0.9347 | 93.47% |
| Eye irritation | - | 0.7647 | 76.47% |
| Skin irritation | - | 0.7679 | 76.79% |
| Skin corrosion | - | 0.8593 | 85.93% |
| Ames mutagenesis | - | 0.5792 | 57.92% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6254 | 62.54% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8685 | 86.85% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8343 | 83.43% |
| Acute Oral Toxicity (c) | III | 0.6322 | 63.22% |
| Estrogen receptor binding | + | 0.7115 | 71.15% |
| Androgen receptor binding | + | 0.8399 | 83.99% |
| Thyroid receptor binding | - | 0.6469 | 64.69% |
| Glucocorticoid receptor binding | + | 0.6507 | 65.07% |
| Aromatase binding | - | 0.6624 | 66.24% |
| PPAR gamma | + | 0.5818 | 58.18% |
| Honey bee toxicity | - | 0.8514 | 85.14% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.05% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.58% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.33% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.42% | 99.15% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.51% | 98.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.67% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.81% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.21% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 84.60% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.84% | 94.45% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 83.73% | 95.53% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.24% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.29% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 21676169 |
| LOTUS | LTS0164934 |
| wikiData | Q105142923 |