9,12,12-Trimethyl-5,14-dioxatetracyclo[8.3.1.01,10.03,7]tetradeca-3,6-dien-2-one
| Internal ID | 69b80e3c-0276-40ab-929b-762bf159985a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 9,12,12-trimethyl-5,14-dioxatetracyclo[8.3.1.01,10.03,7]tetradeca-3,6-dien-2-one |
| SMILES (Canonical) | CC1CC2=COC=C2C(=O)C34C1(O3)CC(C4)(C)C |
| SMILES (Isomeric) | CC1CC2=COC=C2C(=O)C34C1(O3)CC(C4)(C)C |
| InChI | InChI=1S/C15H18O3/c1-9-4-10-5-17-6-11(10)12(16)15-8-13(2,3)7-14(9,15)18-15/h5-6,9H,4,7-8H2,1-3H3 |
| InChI Key | UDQDACUONVEEHW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 42.70 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 9,12,12-Trimethyl-5,14-dioxatetracyclo[8.3.1.01,10.03,7]tetradeca-3,6-dien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/91212-trimethyl-514-dioxatetracyclo8310110037tetradeca-36-dien-2-one.jpg "2D Structure of 9,12,12-Trimethyl-5,14-dioxatetracyclo[8.3.1.01,10.03,7]tetradeca-3,6-dien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.7517 | 75.17% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6487 | 64.87% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | + | 0.9719 | 97.19% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9337 | 93.37% |
| P-glycoprotein inhibitior | - | 0.9326 | 93.26% |
| P-glycoprotein substrate | - | 0.7982 | 79.82% |
| CYP3A4 substrate | + | 0.5460 | 54.60% |
| CYP2C9 substrate | + | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8239 | 82.39% |
| CYP3A4 inhibition | - | 0.9028 | 90.28% |
| CYP2C9 inhibition | - | 0.8055 | 80.55% |
| CYP2C19 inhibition | - | 0.6717 | 67.17% |
| CYP2D6 inhibition | - | 0.8939 | 89.39% |
| CYP1A2 inhibition | - | 0.5929 | 59.29% |
| CYP2C8 inhibition | - | 0.8239 | 82.39% |
| CYP inhibitory promiscuity | - | 0.9297 | 92.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9119 | 91.19% |
| Carcinogenicity (trinary) | Non-required | 0.6517 | 65.17% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | - | 0.8834 | 88.34% |
| Skin irritation | - | 0.7115 | 71.15% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4415 | 44.15% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6462 | 64.62% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5886 | 58.86% |
| Acute Oral Toxicity (c) | III | 0.5340 | 53.40% |
| Estrogen receptor binding | - | 0.5609 | 56.09% |
| Androgen receptor binding | + | 0.7345 | 73.45% |
| Thyroid receptor binding | + | 0.5376 | 53.76% |
| Glucocorticoid receptor binding | - | 0.7515 | 75.15% |
| Aromatase binding | - | 0.5610 | 56.10% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8726 | 87.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9442 | 94.42% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.04% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.18% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.11% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.63% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.52% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.22% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.57% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.54% | 86.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.09% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.98% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.63% | 94.80% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.46% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.45% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102239773 |
| LOTUS | LTS0150164 |
| wikiData | Q105270484 |