5,9-Dimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-4(12)-en-3-one
| Internal ID | 9a0a3e7b-ff60-4215-bff7-e2678e3b7d4d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 5,9-dimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-4(12)-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O2/c1-9(2)7-12-8-11(4)13-6-5-10(3)14-15(13)16(12)19-17(14)18/h7,10-13,16H,5-6,8H2,1-4H3 |
| InChI Key | RFJFCCPDRLPPJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O2 |
| Molecular Weight | 260.40 g/mol |
| Exact Mass | 260.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5,9-Dimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-4(12)-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/59-dimethyl-11-2-methylprop-1-enyl-2-oxatricyclo6310412dodec-412-en-3-one.jpg "2D Structure of 5,9-Dimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-4(12)-en-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9051 | 90.51% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4089 | 40.89% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5327 | 53.27% |
| P-glycoprotein inhibitior | - | 0.8574 | 85.74% |
| P-glycoprotein substrate | - | 0.8710 | 87.10% |
| CYP3A4 substrate | + | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.8230 | 82.30% |
| CYP2C9 inhibition | - | 0.7655 | 76.55% |
| CYP2C19 inhibition | + | 0.6781 | 67.81% |
| CYP2D6 inhibition | - | 0.8862 | 88.62% |
| CYP1A2 inhibition | + | 0.5787 | 57.87% |
| CYP2C8 inhibition | - | 0.9158 | 91.58% |
| CYP inhibitory promiscuity | - | 0.6427 | 64.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5396 | 53.96% |
| Eye corrosion | - | 0.9417 | 94.17% |
| Eye irritation | - | 0.7613 | 76.13% |
| Skin irritation | - | 0.6233 | 62.33% |
| Skin corrosion | - | 0.9655 | 96.55% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5646 | 56.46% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4757 | 47.57% |
| Acute Oral Toxicity (c) | III | 0.7223 | 72.23% |
| Estrogen receptor binding | - | 0.6856 | 68.56% |
| Androgen receptor binding | + | 0.6061 | 60.61% |
| Thyroid receptor binding | - | 0.5715 | 57.15% |
| Glucocorticoid receptor binding | - | 0.5509 | 55.09% |
| Aromatase binding | - | 0.8424 | 84.24% |
| PPAR gamma | - | 0.6426 | 64.26% |
| Honey bee toxicity | - | 0.7735 | 77.35% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.40% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.90% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.54% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.85% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.61% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.15% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162849470 |
| LOTUS | LTS0235863 |
| wikiData | Q105235438 |