7-(Hydroxymethyl)-4,7-dimethylbicyclo[4.1.0]hept-4-en-2-ol
| Internal ID | dce50149-b3e9-4918-b09f-6b4ddd89ca13 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 7-(hydroxymethyl)-4,7-dimethylbicyclo[4.1.0]hept-4-en-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O2/c1-6-3-7-9(8(12)4-6)10(7,2)5-11/h3,7-9,11-12H,4-5H2,1-2H3 |
| InChI Key | AKYVUVFJKLYXJB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O2 |
| Molecular Weight | 168.23 g/mol |
| Exact Mass | 168.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7-(Hydroxymethyl)-4,7-dimethylbicyclo[4.1.0]hept-4-en-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7-hydroxymethyl-47-dimethylbicyclo410hept-4-en-2-ol.jpg "2D Structure of 7-(Hydroxymethyl)-4,7-dimethylbicyclo[4.1.0]hept-4-en-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.5695 | 56.95% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6544 | 65.44% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.8784 | 87.84% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9243 | 92.43% |
| P-glycoprotein inhibitior | - | 0.9609 | 96.09% |
| P-glycoprotein substrate | - | 0.8444 | 84.44% |
| CYP3A4 substrate | - | 0.5308 | 53.08% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.7818 | 78.18% |
| CYP2C9 inhibition | - | 0.8347 | 83.47% |
| CYP2C19 inhibition | - | 0.7301 | 73.01% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.7500 | 75.00% |
| CYP2C8 inhibition | - | 0.9569 | 95.69% |
| CYP inhibitory promiscuity | - | 0.8318 | 83.18% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7637 | 76.37% |
| Carcinogenicity (trinary) | Non-required | 0.6234 | 62.34% |
| Eye corrosion | - | 0.9620 | 96.20% |
| Eye irritation | - | 0.6869 | 68.69% |
| Skin irritation | - | 0.7466 | 74.66% |
| Skin corrosion | - | 0.9492 | 94.92% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7272 | 72.72% |
| Micronuclear | - | 0.8392 | 83.92% |
| Hepatotoxicity | - | 0.6340 | 63.40% |
| skin sensitisation | + | 0.5860 | 58.60% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4550 | 45.50% |
| Acute Oral Toxicity (c) | III | 0.7799 | 77.99% |
| Estrogen receptor binding | - | 0.8778 | 87.78% |
| Androgen receptor binding | - | 0.7179 | 71.79% |
| Thyroid receptor binding | - | 0.8079 | 80.79% |
| Glucocorticoid receptor binding | - | 0.8960 | 89.60% |
| Aromatase binding | - | 0.8500 | 85.00% |
| PPAR gamma | - | 0.7943 | 79.43% |
| Honey bee toxicity | - | 0.9120 | 91.20% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4396 | 43.96% |
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 | 95.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.72% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.76% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.14% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.95% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.41% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162921981 |
| LOTUS | LTS0136628 |
| wikiData | Q103816217 |