10,11,15,15-Tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene
| Internal ID | 9f512528-27ac-470e-aec8-dbca97baddf9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | 10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene |
| SMILES (Canonical) | CC1CCC2C(CCCC23C1(CC4=CC=CC=C4O3)C)(C)C |
| SMILES (Isomeric) | CC1CCC2C(CCCC23C1(CC4=CC=CC=C4O3)C)(C)C |
| InChI | InChI=1S/C21H30O/c1-15-10-11-18-19(2,3)12-7-13-21(18)20(15,4)14-16-8-5-6-9-17(16)22-21/h5-6,8-9,15,18H,7,10-14H2,1-4H3 |
| InChI Key | OZSAHRXVIHCZIQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O |
| Molecular Weight | 298.50 g/mol |
| Exact Mass | 298.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.62 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10,11,15,15-Tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene](https://plantaedb.com/storage/docs/compounds/2023/11/10111515-tetramethyl-2-oxatetracyclo8800114038octadeca-357-triene.jpg "2D Structure of 10,11,15,15-Tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.9360 | 93.60% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5511 | 55.11% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9650 | 96.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7136 | 71.36% |
| P-glycoprotein inhibitior | - | 0.8299 | 82.99% |
| P-glycoprotein substrate | - | 0.8684 | 86.84% |
| CYP3A4 substrate | + | 0.6011 | 60.11% |
| CYP2C9 substrate | + | 0.6261 | 62.61% |
| CYP2D6 substrate | + | 0.4426 | 44.26% |
| CYP3A4 inhibition | - | 0.8725 | 87.25% |
| CYP2C9 inhibition | - | 0.8450 | 84.50% |
| CYP2C19 inhibition | - | 0.6840 | 68.40% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | - | 0.5280 | 52.80% |
| CYP2C8 inhibition | + | 0.5354 | 53.54% |
| CYP inhibitory promiscuity | - | 0.7665 | 76.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6654 | 66.54% |
| Eye corrosion | - | 0.9584 | 95.84% |
| Eye irritation | - | 0.9637 | 96.37% |
| Skin irritation | - | 0.6850 | 68.50% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.8437 | 84.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8784 | 87.84% |
| Micronuclear | - | 0.9641 | 96.41% |
| Hepatotoxicity | - | 0.6654 | 66.54% |
| skin sensitisation | - | 0.6243 | 62.43% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6537 | 65.37% |
| Acute Oral Toxicity (c) | III | 0.6740 | 67.40% |
| Estrogen receptor binding | + | 0.8010 | 80.10% |
| Androgen receptor binding | + | 0.6066 | 60.66% |
| Thyroid receptor binding | + | 0.6767 | 67.67% |
| Glucocorticoid receptor binding | - | 0.6776 | 67.76% |
| Aromatase binding | + | 0.6186 | 61.86% |
| PPAR gamma | - | 0.5614 | 56.14% |
| Honey bee toxicity | - | 0.8880 | 88.80% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 | 97.49% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.99% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.80% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 87.00% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.97% | 97.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.33% | 96.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.05% | 82.69% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 84.87% | 92.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.82% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.78% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.60% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.30% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.61% | 92.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.23% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75171284 |
| LOTUS | LTS0020603 |
| wikiData | Q105204080 |