(1S,5R)-6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-carboxaldehyde
| Internal ID | 779c9bee-236c-437d-9d8a-2f6eea214711 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1 |
| InChI Key | KMRMUZKLFIEVAO-RKDXNWHRSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C10H14O |
| Molecular Weight | 150.22 g/mol |
| Exact Mass | 150.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 7N44SFN4SS |
| Myrtenal, (+)- |
| DTXSID901181080 |
| (1S,5R)-6,6-DIMETHYLBICYCLO(3.1.1)HEPT-2-ENE-2-CARBOXALDEHYDE |
| (1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxaldehyde |
| RefChem:1049534 |
| DTXCID901612417 |
| (1S,5R)-Myrtenal |
| Bicyclo(3.1.1)hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-, (1S)- |
| UNII-7N44SFN4SS |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7303 | 73.03% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4951 | 49.51% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9222 | 92.22% |
| P-glycoprotein inhibitior | - | 0.9738 | 97.38% |
| P-glycoprotein substrate | - | 0.9172 | 91.72% |
| CYP3A4 substrate | - | 0.5438 | 54.38% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.8969 | 89.69% |
| CYP2C9 inhibition | - | 0.7536 | 75.36% |
| CYP2C19 inhibition | - | 0.6083 | 60.83% |
| CYP2D6 inhibition | - | 0.8912 | 89.12% |
| CYP1A2 inhibition | - | 0.8513 | 85.13% |
| CYP2C8 inhibition | - | 0.9648 | 96.48% |
| CYP inhibitory promiscuity | - | 0.6204 | 62.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.6131 | 61.31% |
| Eye corrosion | - | 0.7625 | 76.25% |
| Eye irritation | + | 0.9337 | 93.37% |
| Skin irritation | + | 0.6165 | 61.65% |
| Skin corrosion | - | 0.8467 | 84.67% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5845 | 58.45% |
| Micronuclear | - | 0.8651 | 86.51% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.8894 | 88.94% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7164 | 71.64% |
| Nephrotoxicity | + | 0.4495 | 44.95% |
| Acute Oral Toxicity (c) | III | 0.8378 | 83.78% |
| Estrogen receptor binding | - | 0.8385 | 83.85% |
| Androgen receptor binding | - | 0.8451 | 84.51% |
| Thyroid receptor binding | - | 0.8207 | 82.07% |
| Glucocorticoid receptor binding | - | 0.8304 | 83.04% |
| Aromatase binding | - | 0.9207 | 92.07% |
| PPAR gamma | - | 0.7392 | 73.92% |
| Honey bee toxicity | - | 0.7434 | 74.34% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 | 91.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.87% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.89% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.27% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.01% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.47% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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