17-Methoxy-18-oxatetracyclo[8.7.1.12,15.13,7]icosa-1,3,5,7(20),15(19),16-hexaen-4-ol
| Internal ID | a12c65da-b65e-4ccb-bfe6-f60cdb459ba5 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 17-methoxy-18-oxatetracyclo[8.7.1.12,15.13,7]icosa-1,3,5,7(20),15(19),16-hexaen-4-ol |
| SMILES (Canonical) | COC1=CC2=CC3=C1OC(CCCC2)CCC4=CC3=C(C=C4)O |
| SMILES (Isomeric) | COC1=CC2=CC3=C1OC(CCCC2)CCC4=CC3=C(C=C4)O |
| InChI | InChI=1S/C20H22O3/c1-22-19-12-14-4-2-3-5-15-8-6-13-7-9-18(21)16(10-13)17(11-14)20(19)23-15/h7,9-12,15,21H,2-6,8H2,1H3 |
| InChI Key | KQUHZCNOJKJULS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O3 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 17-Methoxy-18-oxatetracyclo[8.7.1.12,15.13,7]icosa-1,3,5,7(20),15(19),16-hexaen-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/17-methoxy-18-oxatetracyclo8711215137icosa-135720151916-hexaen-4-ol.jpg "2D Structure of 17-Methoxy-18-oxatetracyclo[8.7.1.12,15.13,7]icosa-1,3,5,7(20),15(19),16-hexaen-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.9356 | 93.56% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6598 | 65.98% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9204 | 92.04% |
| OATP1B3 inhibitior | + | 0.9761 | 97.61% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7213 | 72.13% |
| P-glycoprotein inhibitior | - | 0.5175 | 51.75% |
| P-glycoprotein substrate | - | 0.6673 | 66.73% |
| CYP3A4 substrate | + | 0.5610 | 56.10% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.5511 | 55.11% |
| CYP3A4 inhibition | - | 0.8482 | 84.82% |
| CYP2C9 inhibition | - | 0.7752 | 77.52% |
| CYP2C19 inhibition | + | 0.6212 | 62.12% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | + | 0.8763 | 87.63% |
| CYP2C8 inhibition | + | 0.6480 | 64.80% |
| CYP inhibitory promiscuity | - | 0.6641 | 66.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4657 | 46.57% |
| Eye corrosion | - | 0.9550 | 95.50% |
| Eye irritation | - | 0.6779 | 67.79% |
| Skin irritation | - | 0.6853 | 68.53% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7807 | 78.07% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.7888 | 78.88% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6895 | 68.95% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6997 | 69.97% |
| Acute Oral Toxicity (c) | III | 0.8144 | 81.44% |
| Estrogen receptor binding | + | 0.8440 | 84.40% |
| Androgen receptor binding | + | 0.7408 | 74.08% |
| Thyroid receptor binding | + | 0.7424 | 74.24% |
| Glucocorticoid receptor binding | + | 0.7973 | 79.73% |
| Aromatase binding | - | 0.5350 | 53.50% |
| PPAR gamma | + | 0.7538 | 75.38% |
| Honey bee toxicity | - | 0.8829 | 88.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6151 | 61.51% |
| Fish aquatic toxicity | + | 0.7890 | 78.90% |
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 | 98.33% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.09% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.79% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.80% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.15% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.33% | 98.75% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 87.17% | 88.48% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.93% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.65% | 99.15% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.15% | 91.79% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.93% | 82.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.91% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.86% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.58% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.19% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.74% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.58% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.50% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 22297615 |
| LOTUS | LTS0046368 |
| wikiData | Q105144816 |