A-Pinene
| Internal ID | 8ac3f7d8-292a-48b6-bffd-edb12ae35006 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (1R,5S)-3,6,6-trimethylbicyclo[3.1.1]hept-2-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16/c1-7-4-8-6-9(5-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1 |
| InChI Key | ZJUDTXCEVUJEOX-DTWKUNHWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H16 |
| Molecular Weight | 136.23 g/mol |
| Exact Mass | 136.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (1R,5S)-3,6,6-trimethylbicyclo[3.1.1]hept-2-ene |
| (1R,5S)-3,6,6-trimethylbicyclo(3.1.1)hept-2-ene |
| RefChem:108414 |
| CHEBI:211833 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.8123 | 81.23% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.7102 | 71.02% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9245 | 92.45% |
| OATP1B3 inhibitior | + | 0.8582 | 85.82% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9072 | 90.72% |
| P-glycoprotein inhibitior | - | 0.9530 | 95.30% |
| P-glycoprotein substrate | - | 0.8984 | 89.84% |
| CYP3A4 substrate | - | 0.5767 | 57.67% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7846 | 78.46% |
| CYP3A4 inhibition | - | 0.8635 | 86.35% |
| CYP2C9 inhibition | - | 0.7427 | 74.27% |
| CYP2C19 inhibition | - | 0.6566 | 65.66% |
| CYP2D6 inhibition | - | 0.9048 | 90.48% |
| CYP1A2 inhibition | - | 0.8776 | 87.76% |
| CYP2C8 inhibition | - | 0.9584 | 95.84% |
| CYP inhibitory promiscuity | - | 0.6313 | 63.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Warning | 0.4494 | 44.94% |
| Eye corrosion | - | 0.8929 | 89.29% |
| Eye irritation | + | 0.9867 | 98.67% |
| Skin irritation | + | 0.5480 | 54.80% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6241 | 62.41% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.8408 | 84.08% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5467 | 54.67% |
| Acute Oral Toxicity (c) | III | 0.8487 | 84.87% |
| Estrogen receptor binding | - | 0.9149 | 91.49% |
| Androgen receptor binding | - | 0.7794 | 77.94% |
| Thyroid receptor binding | - | 0.8953 | 89.53% |
| Glucocorticoid receptor binding | - | 0.8217 | 82.17% |
| Aromatase binding | - | 0.8362 | 83.62% |
| PPAR gamma | - | 0.8231 | 82.31% |
| Honey bee toxicity | - | 0.8205 | 82.05% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.21% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.37% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.67% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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