(3,17,17-Trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-1(16),3,13-trien-5-yl) acetate
| Internal ID | 49729cf8-d405-406b-ba61-0c6d6ae7a102 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | (3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-1(16),3,13-trien-5-yl) acetate |
| SMILES (Canonical) | CC1=CC(CC(=C)CCC2CCC3=COC(=C3C2(C)C)C1)OC(=O)C |
| SMILES (Isomeric) | CC1=CC(CC(=C)CCC2CCC3=COC(=C3C2(C)C)C1)OC(=O)C |
| InChI | InChI=1S/C22H30O3/c1-14-6-8-18-9-7-17-13-24-20(21(17)22(18,4)5)12-15(2)11-19(10-14)25-16(3)23/h11,13,18-19H,1,6-10,12H2,2-5H3 |
| InChI Key | OTDZWOQMWWVNRG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O3 |
| Molecular Weight | 342.50 g/mol |
| Exact Mass | 342.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3,17,17-Trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-1(16),3,13-trien-5-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5ffe6960-85e0-11ee-9a31-751fc998557a.jpg "2D Structure of (3,17,17-Trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-1(16),3,13-trien-5-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.7046 | 70.46% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6649 | 66.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.8015 | 80.15% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7867 | 78.67% |
| P-glycoprotein inhibitior | - | 0.6252 | 62.52% |
| P-glycoprotein substrate | - | 0.6992 | 69.92% |
| CYP3A4 substrate | + | 0.6660 | 66.60% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.5613 | 56.13% |
| CYP2C9 inhibition | - | 0.6479 | 64.79% |
| CYP2C19 inhibition | + | 0.8178 | 81.78% |
| CYP2D6 inhibition | - | 0.8726 | 87.26% |
| CYP1A2 inhibition | + | 0.5904 | 59.04% |
| CYP2C8 inhibition | - | 0.5719 | 57.19% |
| CYP inhibitory promiscuity | - | 0.6456 | 64.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5741 | 57.41% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.8705 | 87.05% |
| Skin irritation | - | 0.6587 | 65.87% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.6215 | 62.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7938 | 79.38% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.4740 | 47.40% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4853 | 48.53% |
| Acute Oral Toxicity (c) | III | 0.6166 | 61.66% |
| Estrogen receptor binding | - | 0.5129 | 51.29% |
| Androgen receptor binding | - | 0.5145 | 51.45% |
| Thyroid receptor binding | - | 0.5287 | 52.87% |
| Glucocorticoid receptor binding | + | 0.6307 | 63.07% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6952 | 69.52% |
| Honey bee toxicity | - | 0.7615 | 76.15% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.93% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.17% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.21% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.41% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.33% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.07% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.51% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.00% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.55% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.44% | 86.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.29% | 89.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.95% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75214818 |
| LOTUS | LTS0265673 |
| wikiData | Q105199522 |