2-Hydroxy-2,6,6,9-tetramethyl-12-oxatetracyclo[6.4.0.01,11.05,7]dodecan-3-one
| Internal ID | b89ef16e-8820-4774-9e83-26dfa4b017a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | 2-hydroxy-2,6,6,9-tetramethyl-12-oxatetracyclo[6.4.0.01,11.05,7]dodecan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-7-5-10-15(18-10)11(7)12-8(13(12,2)3)6-9(16)14(15,4)17/h7-8,10-12,17H,5-6H2,1-4H3 |
| InChI Key | OZJVHMLGFANRRV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-2,6,6,9-tetramethyl-12-oxatetracyclo[6.4.0.01,11.05,7]dodecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-2669-tetramethyl-12-oxatetracyclo6400111057dodecan-3-one.jpg "2D Structure of 2-Hydroxy-2,6,6,9-tetramethyl-12-oxatetracyclo[6.4.0.01,11.05,7]dodecan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | + | 0.6982 | 69.82% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5845 | 58.45% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9179 | 91.79% |
| OATP1B3 inhibitior | + | 0.9546 | 95.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9080 | 90.80% |
| P-glycoprotein inhibitior | - | 0.8826 | 88.26% |
| P-glycoprotein substrate | - | 0.8649 | 86.49% |
| CYP3A4 substrate | + | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 0.6302 | 63.02% |
| CYP2D6 substrate | - | 0.8019 | 80.19% |
| CYP3A4 inhibition | - | 0.7348 | 73.48% |
| CYP2C9 inhibition | - | 0.7731 | 77.31% |
| CYP2C19 inhibition | - | 0.7211 | 72.11% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | - | 0.6154 | 61.54% |
| CYP2C8 inhibition | - | 0.8723 | 87.23% |
| CYP inhibitory promiscuity | - | 0.9611 | 96.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6037 | 60.37% |
| Eye corrosion | - | 0.9758 | 97.58% |
| Eye irritation | - | 0.8894 | 88.94% |
| Skin irritation | - | 0.5716 | 57.16% |
| Skin corrosion | - | 0.8232 | 82.32% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5939 | 59.39% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.6593 | 65.93% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6996 | 69.96% |
| Acute Oral Toxicity (c) | III | 0.4638 | 46.38% |
| Estrogen receptor binding | + | 0.8103 | 81.03% |
| Androgen receptor binding | + | 0.6510 | 65.10% |
| Thyroid receptor binding | + | 0.5672 | 56.72% |
| Glucocorticoid receptor binding | + | 0.5895 | 58.95% |
| Aromatase binding | - | 0.6794 | 67.94% |
| PPAR gamma | - | 0.6487 | 64.87% |
| Honey bee toxicity | - | 0.7992 | 79.92% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.3885 | 38.85% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.18% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.68% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.88% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.84% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.37% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.63% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.19% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.73% | 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 | 85204904 |
| LOTUS | LTS0203273 |
| wikiData | Q105203877 |