Schizarin D
| Internal ID | 7d8198e0-fe5e-4a50-a933-4426ddac0bf7 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(9R,10R,11S)-19-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O8/c1-7-18(26)33-22-13(3)12(2)8-14-9-16(28-4)24(29-5)25(30-6)19(14)20-15(22)10-17-23(21(20)27)32-11-31-17/h9-10,12-13,22,27H,7-8,11H2,1-6H3/t12-,13-,22+/m1/s1 |
| InChI Key | LBAZNSIFWCBNOL-VJBOLBCHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H30O8 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| ((9R,10R,11S)-19-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) propanoate |
| [(9R,10R,11S)-19-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate |
| RefChem:181837 |
| CHEMBL514529 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | + | 0.7339 | 73.39% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6500 | 65.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8607 | 86.07% |
| OATP1B3 inhibitior | + | 0.8971 | 89.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9696 | 96.96% |
| P-glycoprotein inhibitior | + | 0.8269 | 82.69% |
| P-glycoprotein substrate | - | 0.5574 | 55.74% |
| CYP3A4 substrate | + | 0.6597 | 65.97% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.7930 | 79.30% |
| CYP3A4 inhibition | + | 0.5161 | 51.61% |
| CYP2C9 inhibition | + | 0.7346 | 73.46% |
| CYP2C19 inhibition | + | 0.6790 | 67.90% |
| CYP2D6 inhibition | - | 0.7412 | 74.12% |
| CYP1A2 inhibition | - | 0.6983 | 69.83% |
| CYP2C8 inhibition | + | 0.7270 | 72.70% |
| CYP inhibitory promiscuity | + | 0.6717 | 67.17% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4844 | 48.44% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.7957 | 79.57% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4169 | 41.69% |
| Micronuclear | - | 0.5126 | 51.26% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7710 | 77.10% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.9327 | 93.27% |
| Acute Oral Toxicity (c) | III | 0.4627 | 46.27% |
| Estrogen receptor binding | + | 0.8516 | 85.16% |
| Androgen receptor binding | - | 0.5156 | 51.56% |
| Thyroid receptor binding | + | 0.7058 | 70.58% |
| Glucocorticoid receptor binding | + | 0.8999 | 89.99% |
| Aromatase binding | + | 0.5777 | 57.77% |
| PPAR gamma | + | 0.7542 | 75.42% |
| Honey bee toxicity | - | 0.7449 | 74.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.9809 | 98.09% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.75% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.62% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.09% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.48% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.45% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.68% | 89.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.65% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.65% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.28% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.07% | 96.77% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.46% | 98.75% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 86.62% | 82.67% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.87% | 95.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.66% | 94.80% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 83.99% | 96.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.68% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.86% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.20% | 95.56% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 81.17% | 96.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.87% | 96.61% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.66% | 91.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.59% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44584760 |
| LOTUS | LTS0231386 |
| wikiData | Q105149149 |