Engyodontiumone C
| Internal ID | 0a99ab3b-7e12-4a8a-a269-465f7d91cc49 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl (1R,2S)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate |
| SMILES (Canonical) | COC(=O)C1C(CCC2=C1C(=O)C3=C(C=C(C=C3O2)CO)O)O |
| SMILES (Isomeric) | COC(=O)[C@H]1[C@H](CCC2=C1C(=O)C3=C(C=C(C=C3O2)CO)O)O |
| InChI | InChI=1S/C16H16O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h4-5,8,13,17-19H,2-3,6H2,1H3/t8-,13-/m0/s1 |
| InChI Key | MKTAQUYGAHEXED-SDBXPKJASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H16O7 |
| Molecular Weight | 320.29 g/mol |
| Exact Mass | 320.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8644 | 86.44% |
| Caco-2 | - | 0.7542 | 75.42% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8193 | 81.93% |
| OATP2B1 inhibitior | - | 0.7104 | 71.04% |
| OATP1B1 inhibitior | + | 0.9020 | 90.20% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6222 | 62.22% |
| P-glycoprotein inhibitior | - | 0.8173 | 81.73% |
| P-glycoprotein substrate | - | 0.6313 | 63.13% |
| CYP3A4 substrate | + | 0.6410 | 64.10% |
| CYP2C9 substrate | + | 0.6421 | 64.21% |
| CYP2D6 substrate | - | 0.8476 | 84.76% |
| CYP3A4 inhibition | - | 0.8116 | 81.16% |
| CYP2C9 inhibition | - | 0.7058 | 70.58% |
| CYP2C19 inhibition | - | 0.7173 | 71.73% |
| CYP2D6 inhibition | - | 0.8612 | 86.12% |
| CYP1A2 inhibition | + | 0.5658 | 56.58% |
| CYP2C8 inhibition | - | 0.5833 | 58.33% |
| CYP inhibitory promiscuity | - | 0.8343 | 83.43% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6939 | 69.39% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.7356 | 73.56% |
| Skin irritation | - | 0.8331 | 83.31% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | + | 0.5182 | 51.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7143 | 71.43% |
| Micronuclear | - | 0.5467 | 54.67% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9370 | 93.70% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6989 | 69.89% |
| Acute Oral Toxicity (c) | III | 0.5941 | 59.41% |
| Estrogen receptor binding | + | 0.7682 | 76.82% |
| Androgen receptor binding | + | 0.7341 | 73.41% |
| Thyroid receptor binding | - | 0.6953 | 69.53% |
| Glucocorticoid receptor binding | + | 0.7753 | 77.53% |
| Aromatase binding | - | 0.6107 | 61.07% |
| PPAR gamma | + | 0.6629 | 66.29% |
| Honey bee toxicity | - | 0.8615 | 86.15% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6679 | 66.79% |
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 | 99.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.23% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.66% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.32% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.48% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.20% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.10% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.75% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.94% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.71% | 94.33% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.90% | 86.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.58% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.01% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.87% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.48% | 90.71% |
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 | 139586117 |
| LOTUS | LTS0104156 |
| wikiData | Q77499249 |