Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, [1S-(1alpha,2beta,5alpha)]-
| Internal ID | 3030b872-cc5b-4ed7-ac1a-80bd1cc0b9e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (2S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol |
| SMILES (Canonical) | CC1=CC(C2CC1C2(C)C)O |
| SMILES (Isomeric) | CC1=C[C@@H](C2CC1C2(C)C)O |
| InChI | InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7?,8?,9-/m0/s1 |
| InChI Key | WONIGEXYPVIKFS-HACHORDNSA-N |
| Popularity | 67 references in papers |
| Molecular Formula | C10H16O |
| Molecular Weight | 152.23 g/mol |
| Exact Mass | 152.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, [1S-(1.alpha.,2.beta.,5.alpha.)]- |
| (1S,2S)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol |
| (1S-(1.alpha.,2.beta.,5.alpha.))-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol |
| WONIGEXYPVIKFS-HACHORDNSA-N |
![2D Structure of Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, [1S-(1alpha,2beta,5alpha)]-](https://plantaedb.com/storage/docs/compounds/2023/07/bicyclo311hept-3-en-2-ol-466-trimethyl-1s-1alpha2beta5alpha-.jpg "2D Structure of Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, [1S-(1alpha,2beta,5alpha)]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.6285 | 62.85% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4906 | 49.06% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9650 | 96.50% |
| P-glycoprotein inhibitior | - | 0.9739 | 97.39% |
| P-glycoprotein substrate | - | 0.9303 | 93.03% |
| CYP3A4 substrate | - | 0.5428 | 54.28% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.7558 | 75.58% |
| CYP3A4 inhibition | - | 0.7819 | 78.19% |
| CYP2C9 inhibition | - | 0.6665 | 66.65% |
| CYP2C19 inhibition | + | 0.5266 | 52.66% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.8525 | 85.25% |
| CYP2C8 inhibition | - | 0.9567 | 95.67% |
| CYP inhibitory promiscuity | - | 0.6615 | 66.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5890 | 58.90% |
| Eye corrosion | - | 0.9108 | 91.08% |
| Eye irritation | + | 0.7613 | 76.13% |
| Skin irritation | + | 0.5779 | 57.79% |
| Skin corrosion | - | 0.8019 | 80.19% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5416 | 54.16% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6710 | 67.10% |
| skin sensitisation | + | 0.7306 | 73.06% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6196 | 61.96% |
| Nephrotoxicity | - | 0.6221 | 62.21% |
| Acute Oral Toxicity (c) | III | 0.7753 | 77.53% |
| Estrogen receptor binding | - | 0.8640 | 86.40% |
| Androgen receptor binding | - | 0.8234 | 82.34% |
| Thyroid receptor binding | - | 0.8359 | 83.59% |
| Glucocorticoid receptor binding | - | 0.8779 | 87.79% |
| Aromatase binding | - | 0.9297 | 92.97% |
| PPAR gamma | - | 0.8464 | 84.64% |
| Honey bee toxicity | - | 0.8710 | 87.10% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9410 | 94.10% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.32% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.56% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.37% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.20% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.53% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.86% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.15% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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