10-(Dimethoxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol
| Internal ID | 3cc2ed55-9630-4a83-a0cf-db723d1a6ffb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | 10-(dimethoxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O7/c1-23-17(24-2)18(22)8-10-5-14(20)15(21)7-13(10)12-4-3-11(19)6-16(12)25-9-18/h3-7,17,19-22H,8-9H2,1-2H3 |
| InChI Key | NARGLQUVKLLOJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O7 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10-(Dimethoxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/177d8920-8413-11ee-b428-bb6d1353dc9c.jpg "2D Structure of 10-(Dimethoxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8731 | 87.31% |
| Caco-2 | + | 0.6825 | 68.25% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5855 | 58.55% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9265 | 92.65% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6514 | 65.14% |
| P-glycoprotein inhibitior | - | 0.6266 | 62.66% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5819 | 58.19% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | + | 0.3562 | 35.62% |
| CYP3A4 inhibition | - | 0.8200 | 82.00% |
| CYP2C9 inhibition | - | 0.8338 | 83.38% |
| CYP2C19 inhibition | - | 0.7895 | 78.95% |
| CYP2D6 inhibition | - | 0.8526 | 85.26% |
| CYP1A2 inhibition | + | 0.5906 | 59.06% |
| CYP2C8 inhibition | - | 0.7123 | 71.23% |
| CYP inhibitory promiscuity | - | 0.8257 | 82.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9108 | 91.08% |
| Carcinogenicity (trinary) | Non-required | 0.5098 | 50.98% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.5208 | 52.08% |
| Skin irritation | - | 0.7832 | 78.32% |
| Skin corrosion | - | 0.9454 | 94.54% |
| Ames mutagenesis | - | 0.6391 | 63.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3799 | 37.99% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8383 | 83.83% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5675 | 56.75% |
| Acute Oral Toxicity (c) | III | 0.5707 | 57.07% |
| Estrogen receptor binding | + | 0.8921 | 89.21% |
| Androgen receptor binding | + | 0.8258 | 82.58% |
| Thyroid receptor binding | + | 0.8120 | 81.20% |
| Glucocorticoid receptor binding | + | 0.8342 | 83.42% |
| Aromatase binding | + | 0.7806 | 78.06% |
| PPAR gamma | + | 0.8220 | 82.20% |
| Honey bee toxicity | - | 0.7482 | 74.82% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8503 | 85.03% |
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 | 99.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 94.56% | 98.35% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 90.63% | 97.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.33% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.04% | 99.35% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.75% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.67% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.64% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.47% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.70% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.16% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.92% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.51% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.80% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.57% | 93.31% |
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 | 13846695 |
| LOTUS | LTS0081376 |
| wikiData | Q105176489 |