4,7,7-Trimethylbicyclo[4.1.0]heptan-3-ol
| Internal ID | 3852d607-25d5-4387-b726-54f32a9fbdd8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol |
| SMILES (Canonical) | CC1CC2C(C2(C)C)CC1O |
| SMILES (Isomeric) | CC1CC2C(C2(C)C)CC1O |
| InChI | InChI=1S/C10H18O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3 |
| InChI Key | WHXOMZVLSNHION-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C10H18O |
| Molecular Weight | 154.25 g/mol |
| Exact Mass | 154.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 16725-98-7 |
| 4,7,7-Trimethylbicyclo(4.1.0)heptan-3-ol |
| DTXSID30937299 |
| RefChem:1069537 |
| DTXCID10219929 |
| 240-781-7 |
| 4-Caranol |
| 54750-09-3 |
| 5-Caranol |
| 52486-23-4 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 4,7,7-Trimethylbicyclo[4.1.0]heptan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/477-trimethylbicyclo410heptan-3-ol.jpg "2D Structure of 4,7,7-Trimethylbicyclo[4.1.0]heptan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.6138 | 61.38% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5208 | 52.08% |
| OATP2B1 inhibitior | - | 0.8486 | 84.86% |
| OATP1B1 inhibitior | + | 0.9482 | 94.82% |
| OATP1B3 inhibitior | + | 0.9543 | 95.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9826 | 98.26% |
| P-glycoprotein inhibitior | - | 0.9680 | 96.80% |
| P-glycoprotein substrate | - | 0.9240 | 92.40% |
| CYP3A4 substrate | - | 0.5350 | 53.50% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.6695 | 66.95% |
| CYP3A4 inhibition | - | 0.8718 | 87.18% |
| CYP2C9 inhibition | - | 0.8006 | 80.06% |
| CYP2C19 inhibition | - | 0.8479 | 84.79% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.7649 | 76.49% |
| CYP2C8 inhibition | - | 0.9791 | 97.91% |
| CYP inhibitory promiscuity | - | 0.9797 | 97.97% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6893 | 68.93% |
| Eye corrosion | - | 0.8810 | 88.10% |
| Eye irritation | + | 0.8480 | 84.80% |
| Skin irritation | + | 0.6616 | 66.16% |
| Skin corrosion | - | 0.8846 | 88.46% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6411 | 64.11% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6959 | 69.59% |
| skin sensitisation | + | 0.7164 | 71.64% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6095 | 60.95% |
| Acute Oral Toxicity (c) | III | 0.6950 | 69.50% |
| Estrogen receptor binding | - | 0.7497 | 74.97% |
| Androgen receptor binding | - | 0.7700 | 77.00% |
| Thyroid receptor binding | - | 0.8111 | 81.11% |
| Glucocorticoid receptor binding | - | 0.8213 | 82.13% |
| Aromatase binding | - | 0.8674 | 86.74% |
| PPAR gamma | - | 0.8627 | 86.27% |
| Honey bee toxicity | - | 0.7823 | 78.23% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9342 | 93.42% |
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 | 93.90% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.94% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.96% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.87% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.39% | 91.11% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.12% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.06% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 86056 |
| LOTUS | LTS0137494 |
| wikiData | Q82913507 |