Berkheyaradulene
| Internal ID | 4ce95390-ce36-4bbd-8e48-99ae325ec53f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes |
| IUPAC Name | 2,5,6,8-tetramethyltricyclo[6.3.0.01,5]undec-6-ene |
| SMILES (Canonical) | CC1CCC2(C13CCCC3(C=C2C)C)C |
| SMILES (Isomeric) | CC1CCC2(C13CCCC3(C=C2C)C)C |
| InChI | InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3 |
| InChI Key | SAOJPWFHRMUCFN-UHFFFAOYSA-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 | 5.10 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| SAOJPWFHRMUCFN-UHFFFAOYSA-N |
| 1,3a,4,5a-Tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.9128 | 91.28% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.7740 | 77.40% |
| OATP2B1 inhibitior | - | 0.8445 | 84.45% |
| OATP1B1 inhibitior | + | 0.9353 | 93.53% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7811 | 78.11% |
| P-glycoprotein inhibitior | - | 0.9498 | 94.98% |
| P-glycoprotein substrate | - | 0.9201 | 92.01% |
| CYP3A4 substrate | + | 0.5209 | 52.09% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7431 | 74.31% |
| CYP3A4 inhibition | - | 0.8716 | 87.16% |
| CYP2C9 inhibition | - | 0.8422 | 84.22% |
| CYP2C19 inhibition | - | 0.7954 | 79.54% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | - | 0.7452 | 74.52% |
| CYP2C8 inhibition | - | 0.8748 | 87.48% |
| CYP inhibitory promiscuity | - | 0.7159 | 71.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Warning | 0.4505 | 45.05% |
| Eye corrosion | - | 0.9185 | 91.85% |
| Eye irritation | + | 0.5565 | 55.65% |
| Skin irritation | + | 0.5834 | 58.34% |
| Skin corrosion | - | 0.9751 | 97.51% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5091 | 50.91% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5449 | 54.49% |
| skin sensitisation | + | 0.8684 | 86.84% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7460 | 74.60% |
| Acute Oral Toxicity (c) | III | 0.6714 | 67.14% |
| Estrogen receptor binding | - | 0.9024 | 90.24% |
| Androgen receptor binding | + | 0.6352 | 63.52% |
| Thyroid receptor binding | - | 0.8094 | 80.94% |
| Glucocorticoid receptor binding | - | 0.9138 | 91.38% |
| Aromatase binding | - | 0.6406 | 64.06% |
| PPAR gamma | - | 0.8309 | 83.09% |
| Honey bee toxicity | - | 0.9362 | 93.62% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 |
|---|---|---|---|---|
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.60% | 86.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.38% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.05% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.26% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.06% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.58% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.58% | 82.69% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.42% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 14034017 |
| NPASS | NPC89556 |
| LOTUS | LTS0262762 |
| wikiData | Q105248999 |