Schizarin E
| Internal ID | 8ab141c6-3e96-4f53-b024-738cb34bc2fe |
| 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] benzoate |
| SMILES (Canonical) | CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C5=CC=CC=C5)OCO4)O)OC)OC)OC |
| SMILES (Isomeric) | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@H]([C@@H]1C)OC(=O)C5=CC=CC=C5)OCO4)O)OC)OC)OC |
| InChI | InChI=1S/C29H30O8/c1-15-11-18-12-20(32-3)27(33-4)28(34-5)22(18)23-19(13-21-26(24(23)30)36-14-35-21)25(16(15)2)37-29(31)17-9-7-6-8-10-17/h6-10,12-13,15-16,25,30H,11,14H2,1-5H3/t15-,16-,25+/m1/s1 |
| InChI Key | MEEVMDBBXPTSTN-RKPUJPDHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H30O8 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL513917 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | + | 0.5632 | 56.32% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6345 | 63.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8671 | 86.71% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9789 | 97.89% |
| P-glycoprotein inhibitior | + | 0.9223 | 92.23% |
| P-glycoprotein substrate | - | 0.6720 | 67.20% |
| CYP3A4 substrate | + | 0.6763 | 67.63% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.7947 | 79.47% |
| CYP3A4 inhibition | + | 0.6384 | 63.84% |
| CYP2C9 inhibition | + | 0.7787 | 77.87% |
| CYP2C19 inhibition | + | 0.7007 | 70.07% |
| CYP2D6 inhibition | - | 0.5212 | 52.12% |
| CYP1A2 inhibition | - | 0.6134 | 61.34% |
| CYP2C8 inhibition | + | 0.8336 | 83.36% |
| CYP inhibitory promiscuity | + | 0.6310 | 63.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4563 | 45.63% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.7627 | 76.27% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7122 | 71.22% |
| Micronuclear | + | 0.5774 | 57.74% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7739 | 77.39% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8897 | 88.97% |
| Acute Oral Toxicity (c) | III | 0.3889 | 38.89% |
| Estrogen receptor binding | + | 0.8154 | 81.54% |
| Androgen receptor binding | + | 0.6075 | 60.75% |
| Thyroid receptor binding | + | 0.6986 | 69.86% |
| Glucocorticoid receptor binding | + | 0.8850 | 88.50% |
| Aromatase binding | + | 0.5310 | 53.10% |
| PPAR gamma | + | 0.7404 | 74.04% |
| Honey bee toxicity | - | 0.7667 | 76.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5649 | 56.49% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.12% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.58% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.11% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.74% | 99.17% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 90.05% | 96.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.63% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.58% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.70% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.62% | 92.62% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.88% | 91.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.70% | 85.14% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 85.18% | 91.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.86% | 82.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.17% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.93% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
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 | 10481311 |
| LOTUS | LTS0033940 |
| wikiData | Q105162189 |