(1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one
| Internal ID | 784b23c5-12bc-4bd8-bf94-ab98cbd4bf67 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-10-5-4-6-11(2)9-17-15-13(8-7-10)12(3)14(16)18-15/h6-7,15H,4-5,8-9H2,1-3H3/b10-7+,11-6-/t15-/m0/s1 |
| InChI Key | CJMJPQQIHVKOOH-BZYOMVPBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s4z8e-4812-trimethyl-214-dioxabicyclo930tetradeca-4811-trien-13-one.jpg "2D Structure of (1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.9355 | 93.55% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5348 | 53.48% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9642 | 96.42% |
| OATP1B3 inhibitior | + | 0.9610 | 96.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5614 | 56.14% |
| P-glycoprotein inhibitior | - | 0.8484 | 84.84% |
| P-glycoprotein substrate | - | 0.9345 | 93.45% |
| CYP3A4 substrate | + | 0.5329 | 53.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.8573 | 85.73% |
| CYP2C9 inhibition | - | 0.8172 | 81.72% |
| CYP2C19 inhibition | - | 0.8185 | 81.85% |
| CYP2D6 inhibition | - | 0.8821 | 88.21% |
| CYP1A2 inhibition | + | 0.7196 | 71.96% |
| CYP2C8 inhibition | - | 0.9081 | 90.81% |
| CYP inhibitory promiscuity | - | 0.8980 | 89.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5555 | 55.55% |
| Eye corrosion | - | 0.9010 | 90.10% |
| Eye irritation | - | 0.5941 | 59.41% |
| Skin irritation | - | 0.5592 | 55.92% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3929 | 39.29% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7496 | 74.96% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5471 | 54.71% |
| Acute Oral Toxicity (c) | III | 0.5233 | 52.33% |
| Estrogen receptor binding | - | 0.8610 | 86.10% |
| Androgen receptor binding | + | 0.5223 | 52.23% |
| Thyroid receptor binding | - | 0.6338 | 63.38% |
| Glucocorticoid receptor binding | - | 0.6210 | 62.10% |
| Aromatase binding | - | 0.7323 | 73.23% |
| PPAR gamma | + | 0.6152 | 61.52% |
| Honey bee toxicity | - | 0.8324 | 83.24% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.84% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.90% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.77% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.77% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.43% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.72% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.18% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163026020 |
| LOTUS | LTS0022230 |
| wikiData | Q104961372 |