L-Born-2-yl acetate
| Internal ID | 8bfe3aba-b988-408e-9b73-f48013f09d90 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2CCC1(C2(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]2CCC1(C2(C)C)C |
| InChI | InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12?/m1/s1 |
| InChI Key | KGEKLUUHTZCSIP-WFCWDVHWSA-N |
| Popularity | 46 references in papers |
| Molecular Formula | C12H20O2 |
| Molecular Weight | 196.29 g/mol |
| Exact Mass | 196.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| BORNYL ACETATE |
| L-Born-2-yl acetate |
| 1933778-60-9 |
| L - born - 2 - yl acetate |
| starbld0000656 |
| B0526 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.8764 | 87.64% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7367 | 73.67% |
| OATP2B1 inhibitior | - | 0.8478 | 84.78% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9204 | 92.04% |
| P-glycoprotein inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein substrate | - | 0.9580 | 95.80% |
| CYP3A4 substrate | + | 0.6025 | 60.25% |
| CYP2C9 substrate | + | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.9384 | 93.84% |
| CYP2C9 inhibition | - | 0.9218 | 92.18% |
| CYP2C19 inhibition | - | 0.7031 | 70.31% |
| CYP2D6 inhibition | - | 0.9606 | 96.06% |
| CYP1A2 inhibition | - | 0.9317 | 93.17% |
| CYP2C8 inhibition | - | 0.8569 | 85.69% |
| CYP inhibitory promiscuity | - | 0.9791 | 97.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5651 | 56.51% |
| Eye corrosion | - | 0.8685 | 86.85% |
| Eye irritation | + | 0.8582 | 85.82% |
| Skin irritation | + | 0.7865 | 78.65% |
| Skin corrosion | - | 0.9770 | 97.70% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7072 | 70.72% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5533 | 55.33% |
| skin sensitisation | + | 0.7661 | 76.61% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6210 | 62.10% |
| Acute Oral Toxicity (c) | IV | 0.4812 | 48.12% |
| Estrogen receptor binding | - | 0.4915 | 49.15% |
| Androgen receptor binding | - | 0.7982 | 79.82% |
| Thyroid receptor binding | - | 0.7302 | 73.02% |
| Glucocorticoid receptor binding | - | 0.8465 | 84.65% |
| Aromatase binding | - | 0.8515 | 85.15% |
| PPAR gamma | - | 0.7600 | 76.00% |
| Honey bee toxicity | - | 0.7488 | 74.88% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 0.9727 | 97.27% |
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 | 97.29% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.38% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.20% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.41% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.06% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.98% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.95% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.36% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.44% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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