6-(Hydroxymethyl)-2,11,11-trimethyl-8-oxatricyclo[7.3.0.02,5]dodeca-1(9),3,5-trien-7-one
| Internal ID | cda7c160-e8e1-4c91-b2e8-cba58e7d5754 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters |
| IUPAC Name | 6-(hydroxymethyl)-2,11,11-trimethyl-8-oxatricyclo[7.3.0.02,5]dodeca-1(9),3,5-trien-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O3/c1-14(2)6-11-12(7-14)18-13(17)9(8-16)10-4-5-15(10,11)3/h4-5,16H,6-8H2,1-3H3 |
| InChI Key | WWVCOXXZTSPYCN-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) | 46.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-(Hydroxymethyl)-2,11,11-trimethyl-8-oxatricyclo[7.3.0.02,5]dodeca-1(9),3,5-trien-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxymethyl-21111-trimethyl-8-oxatricyclo730025dodeca-1935-trien-7-one.jpg "2D Structure of 6-(Hydroxymethyl)-2,11,11-trimethyl-8-oxatricyclo[7.3.0.02,5]dodeca-1(9),3,5-trien-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.8611 | 86.11% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6090 | 60.90% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.8612 | 86.12% |
| OCT2 inhibitior | - | 0.8567 | 85.67% |
| BSEP inhibitior | - | 0.7918 | 79.18% |
| P-glycoprotein inhibitior | - | 0.9269 | 92.69% |
| P-glycoprotein substrate | - | 0.8713 | 87.13% |
| CYP3A4 substrate | + | 0.5301 | 53.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.8894 | 88.94% |
| CYP2C9 inhibition | - | 0.8099 | 80.99% |
| CYP2C19 inhibition | - | 0.8205 | 82.05% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.6339 | 63.39% |
| CYP2C8 inhibition | - | 0.8824 | 88.24% |
| CYP inhibitory promiscuity | - | 0.9111 | 91.11% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4620 | 46.20% |
| Eye corrosion | - | 0.9737 | 97.37% |
| Eye irritation | + | 0.5442 | 54.42% |
| Skin irritation | - | 0.5939 | 59.39% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6177 | 61.77% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5645 | 56.45% |
| skin sensitisation | - | 0.6663 | 66.63% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.8030 | 80.30% |
| Acute Oral Toxicity (c) | III | 0.5540 | 55.40% |
| Estrogen receptor binding | - | 0.6356 | 63.56% |
| Androgen receptor binding | - | 0.6935 | 69.35% |
| Thyroid receptor binding | + | 0.6041 | 60.41% |
| Glucocorticoid receptor binding | - | 0.6215 | 62.15% |
| Aromatase binding | - | 0.7391 | 73.91% |
| PPAR gamma | - | 0.6153 | 61.53% |
| Honey bee toxicity | - | 0.9403 | 94.03% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9333 | 93.33% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.26% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.32% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.63% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.15% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.07% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.69% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.61% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.53% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71472712 |
| LOTUS | LTS0058332 |
| wikiData | Q104200701 |