3,15-Dimethyl-5-oxatetracyclo[6.6.1.02,6.012,15]pentadec-2-en-4-one
| Internal ID | d7126b53-d9e6-42e9-af20-ed94c3f6f7c1 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 3,15-dimethyl-5-oxatetracyclo[6.6.1.02,6.012,15]pentadec-2-en-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O2/c1-9-14-12-7-6-10-4-3-5-11(16(10,12)2)8-13(14)18-15(9)17/h10-13H,3-8H2,1-2H3 |
| InChI Key | YOLUHJBWUANMDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O2 |
| Molecular Weight | 246.34 g/mol |
| Exact Mass | 246.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,15-Dimethyl-5-oxatetracyclo[6.6.1.02,6.012,15]pentadec-2-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/315-dimethyl-5-oxatetracyclo66102601215pentadec-2-en-4-one.jpg "2D Structure of 3,15-Dimethyl-5-oxatetracyclo[6.6.1.02,6.012,15]pentadec-2-en-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9245 | 92.45% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5924 | 59.24% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | + | 0.9732 | 97.32% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8587 | 85.87% |
| P-glycoprotein inhibitior | - | 0.8385 | 83.85% |
| P-glycoprotein substrate | - | 0.8921 | 89.21% |
| CYP3A4 substrate | + | 0.5818 | 58.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | - | 0.6410 | 64.10% |
| CYP2C9 inhibition | - | 0.9664 | 96.64% |
| CYP2C19 inhibition | + | 0.5258 | 52.58% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | + | 0.5206 | 52.06% |
| CYP2C8 inhibition | - | 0.9196 | 91.96% |
| CYP inhibitory promiscuity | - | 0.7821 | 78.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4616 | 46.16% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.8429 | 84.29% |
| Skin irritation | - | 0.5149 | 51.49% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7217 | 72.17% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | + | 0.5399 | 53.99% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5384 | 53.84% |
| Acute Oral Toxicity (c) | III | 0.7423 | 74.23% |
| Estrogen receptor binding | + | 0.5765 | 57.65% |
| Androgen receptor binding | - | 0.5812 | 58.12% |
| Thyroid receptor binding | + | 0.5543 | 55.43% |
| Glucocorticoid receptor binding | + | 0.6974 | 69.74% |
| Aromatase binding | - | 0.7887 | 78.87% |
| PPAR gamma | - | 0.5785 | 57.85% |
| Honey bee toxicity | - | 0.9103 | 91.03% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 94.41% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.14% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.39% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.62% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.01% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.88% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.97% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.92% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162898620 |
| LOTUS | LTS0214463 |
| wikiData | Q105351386 |