[1,4-Dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-5,7-dienyl] acetate
| Internal ID | 1686c0ce-76bc-4db3-aa5b-54598d38b67e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [1,4-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-5,7-dienyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O5/c1-11(19)22-14-9-16(4,20)7-5-6-12(10-18)13-8-15(2,3)17(13,14)21/h5-7,13-14,18,20-21H,8-10H2,1-4H3 |
| InChI Key | KVKXBJRFFOSVQZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O5 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [1,4-Dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-5,7-dienyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/14-dihydroxy-8-hydroxymethyl-41111-trimethyl-2-bicyclo720undeca-57-dienyl-acetate.jpg "2D Structure of [1,4-Dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-5,7-dienyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.5387 | 53.87% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8040 | 80.40% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9077 | 90.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.9250 | 92.50% |
| P-glycoprotein substrate | - | 0.7780 | 77.80% |
| CYP3A4 substrate | + | 0.5839 | 58.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8957 | 89.57% |
| CYP3A4 inhibition | - | 0.6796 | 67.96% |
| CYP2C9 inhibition | - | 0.7529 | 75.29% |
| CYP2C19 inhibition | - | 0.7937 | 79.37% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.7758 | 77.58% |
| CYP2C8 inhibition | - | 0.8754 | 87.54% |
| CYP inhibitory promiscuity | - | 0.9247 | 92.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5972 | 59.72% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9333 | 93.33% |
| Skin irritation | - | 0.7056 | 70.56% |
| Skin corrosion | - | 0.9642 | 96.42% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5987 | 59.87% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5033 | 50.33% |
| skin sensitisation | - | 0.7432 | 74.32% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6649 | 66.49% |
| Acute Oral Toxicity (c) | III | 0.5878 | 58.78% |
| Estrogen receptor binding | + | 0.6508 | 65.08% |
| Androgen receptor binding | - | 0.4902 | 49.02% |
| Thyroid receptor binding | + | 0.6438 | 64.38% |
| Glucocorticoid receptor binding | + | 0.7327 | 73.27% |
| Aromatase binding | - | 0.5926 | 59.26% |
| PPAR gamma | - | 0.5350 | 53.50% |
| Honey bee toxicity | - | 0.8439 | 84.39% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | + | 0.9505 | 95.05% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.65% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.85% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.53% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.61% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.49% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.17% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.15% | 86.33% |
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| PubChem | 163065042 |
| LOTUS | LTS0091241 |
| wikiData | Q104170633 |