trans-alpha-Bergaptene
| Internal ID | c6792fcc-45cf-4330-960b-72d11fcada21 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1S,5S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene |
| SMILES (Canonical) | CC1=CCC2CC1C2(C)CCC=C(C)C |
| SMILES (Isomeric) | CC1=CC[C@H]2C[C@@H]1C2(C)CCC=C(C)C |
| InChI | InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15?/m0/s1 |
| InChI Key | YMBFCQPIMVLNIU-ZYOSVBKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| trans-.alpha.-bergaptene |
| (Z)-.alpha.- bergamotene |
| YMBFCQPIMVLNIU-ZYOSVBKOSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.8698 | 86.98% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5492 | 54.92% |
| OATP2B1 inhibitior | - | 0.8496 | 84.96% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.8742 | 87.42% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8149 | 81.49% |
| P-glycoprotein inhibitior | - | 0.9662 | 96.62% |
| P-glycoprotein substrate | - | 0.7983 | 79.83% |
| CYP3A4 substrate | + | 0.5102 | 51.02% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.7706 | 77.06% |
| CYP3A4 inhibition | - | 0.8900 | 89.00% |
| CYP2C9 inhibition | - | 0.7527 | 75.27% |
| CYP2C19 inhibition | - | 0.7010 | 70.10% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.8396 | 83.96% |
| CYP2C8 inhibition | - | 0.8922 | 89.22% |
| CYP inhibitory promiscuity | - | 0.5943 | 59.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.4693 | 46.93% |
| Eye corrosion | - | 0.9071 | 90.71% |
| Eye irritation | + | 0.5499 | 54.99% |
| Skin irritation | - | 0.5346 | 53.46% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6528 | 65.28% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5554 | 55.54% |
| skin sensitisation | + | 0.8419 | 84.19% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6484 | 64.84% |
| Acute Oral Toxicity (c) | III | 0.8534 | 85.34% |
| Estrogen receptor binding | - | 0.8565 | 85.65% |
| Androgen receptor binding | - | 0.7560 | 75.60% |
| Thyroid receptor binding | - | 0.6706 | 67.06% |
| Glucocorticoid receptor binding | - | 0.6947 | 69.47% |
| Aromatase binding | - | 0.8771 | 87.71% |
| PPAR gamma | - | 0.5486 | 54.86% |
| Honey bee toxicity | - | 0.8460 | 84.60% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.70% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.85% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.23% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.91% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.05% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.86% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.31% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.27% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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