17-Methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,10,11-triol
| Internal ID | f9ab696b-3f8e-4da4-8ca5-818f3225fb76 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,para-diphenylether diarylheptanoids |
| IUPAC Name | 17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,10,11-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O5/c1-24-20-12-13-3-2-4-15(21)16(22)8-5-14-6-9-17(23)19(11-14)25-18(20)10-7-13/h6-7,9-12,15-16,21-23H,2-5,8H2,1H3 |
| InChI Key | UVVDXLJIKBUFGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 17-Methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,10,11-triol](https://plantaedb.com/storage/docs/compounds/2023/11/myricananadiol.jpg "2D Structure of 17-Methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,10,11-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9172 | 91.72% |
| Caco-2 | + | 0.5908 | 59.08% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8395 | 83.95% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9301 | 93.01% |
| OATP1B3 inhibitior | + | 0.9650 | 96.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8918 | 89.18% |
| P-glycoprotein inhibitior | - | 0.5257 | 52.57% |
| P-glycoprotein substrate | - | 0.8229 | 82.29% |
| CYP3A4 substrate | + | 0.5401 | 54.01% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | + | 0.3774 | 37.74% |
| CYP3A4 inhibition | - | 0.9180 | 91.80% |
| CYP2C9 inhibition | - | 0.8748 | 87.48% |
| CYP2C19 inhibition | - | 0.5985 | 59.85% |
| CYP2D6 inhibition | - | 0.9007 | 90.07% |
| CYP1A2 inhibition | + | 0.5860 | 58.60% |
| CYP2C8 inhibition | - | 0.6000 | 60.00% |
| CYP inhibitory promiscuity | - | 0.9155 | 91.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5458 | 54.58% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.8170 | 81.70% |
| Skin irritation | - | 0.6788 | 67.88% |
| Skin corrosion | - | 0.9153 | 91.53% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7661 | 76.61% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5592 | 55.92% |
| skin sensitisation | - | 0.8268 | 82.68% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6338 | 63.38% |
| Acute Oral Toxicity (c) | III | 0.6187 | 61.87% |
| Estrogen receptor binding | + | 0.7847 | 78.47% |
| Androgen receptor binding | + | 0.7342 | 73.42% |
| Thyroid receptor binding | + | 0.5615 | 56.15% |
| Glucocorticoid receptor binding | + | 0.6697 | 66.97% |
| Aromatase binding | + | 0.6170 | 61.70% |
| PPAR gamma | + | 0.5649 | 56.49% |
| Honey bee toxicity | - | 0.9261 | 92.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5251 | 52.51% |
| Fish aquatic toxicity | + | 0.8872 | 88.72% |
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 | 98.65% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.41% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.51% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.34% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.20% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.80% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.78% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 87.14% | 82.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.83% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.22% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.12% | 90.00% |
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 | 101443337 |
| LOTUS | LTS0225920 |
| wikiData | Q105280123 |