Schizarin C
| Internal ID | 3b6a8984-1496-417d-8ae0-3c8e06db0dbc |
| 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] hexanoate |
| SMILES (Canonical) | CCCCCC(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)O)OC)OC)OC)C)C |
| SMILES (Isomeric) | CCCCCC(=O)O[C@H]1[C@@H]([C@@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)O)OC)OC)OC)C)C |
| InChI | InChI=1S/C28H36O8/c1-7-8-9-10-21(29)36-25-16(3)15(2)11-17-12-19(31-4)27(32-5)28(33-6)22(17)23-18(25)13-20-26(24(23)30)35-14-34-20/h12-13,15-16,25,30H,7-11,14H2,1-6H3/t15-,16-,25+/m1/s1 |
| InChI Key | XEIWTSUWNIHCLK-RKPUJPDHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H36O8 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| CHEMBL476699 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | + | 0.6620 | 66.20% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7330 | 73.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.8843 | 88.43% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9622 | 96.22% |
| P-glycoprotein inhibitior | + | 0.8377 | 83.77% |
| P-glycoprotein substrate | + | 0.5679 | 56.79% |
| CYP3A4 substrate | + | 0.6691 | 66.91% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.7930 | 79.30% |
| CYP3A4 inhibition | + | 0.6627 | 66.27% |
| CYP2C9 inhibition | + | 0.5896 | 58.96% |
| CYP2C19 inhibition | + | 0.6362 | 63.62% |
| CYP2D6 inhibition | - | 0.8050 | 80.50% |
| CYP1A2 inhibition | - | 0.5911 | 59.11% |
| CYP2C8 inhibition | + | 0.7649 | 76.49% |
| CYP inhibitory promiscuity | + | 0.6445 | 64.45% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5311 | 53.11% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9218 | 92.18% |
| Skin irritation | - | 0.7720 | 77.20% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6814 | 68.14% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.7091 | 70.91% |
| skin sensitisation | - | 0.8514 | 85.14% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8963 | 89.63% |
| Acute Oral Toxicity (c) | III | 0.4211 | 42.11% |
| Estrogen receptor binding | + | 0.8181 | 81.81% |
| Androgen receptor binding | + | 0.5424 | 54.24% |
| Thyroid receptor binding | + | 0.6255 | 62.55% |
| Glucocorticoid receptor binding | + | 0.8774 | 87.74% |
| Aromatase binding | + | 0.6692 | 66.92% |
| PPAR gamma | + | 0.6554 | 65.54% |
| Honey bee toxicity | - | 0.8117 | 81.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 99.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.45% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.12% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.13% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.17% | 95.62% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.52% | 89.63% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.46% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.93% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.69% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.12% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.15% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.87% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.99% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.94% | 98.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.47% | 82.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.19% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.16% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.62% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.49% | 95.89% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.86% | 82.67% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.77% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.76% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.69% | 94.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.33% | 94.80% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.47% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10743985 |
| LOTUS | LTS0232928 |
| wikiData | Q105326361 |