(+)(-)-(E)-beta-caryophyllene
| Internal ID | dba58294-b3e6-4a33-8e58-3f18fe0423c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecane |
| SMILES (Canonical) | CC1(CC2C1CCC(=C)CCCC2=C)C |
| SMILES (Isomeric) | CC1(C[C@H]2[C@H]1CCC(=C)CCCC2=C)C |
| InChI | InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h13-14H,1-2,5-10H2,3-4H3/t13-,14-/m1/s1 |
| InChI Key | PMMLIVYPEUJENN-ZIAGYGMSSA-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 | 4.60 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (+)(-)-(E)-.beta.-caryophyllene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.8941 | 89.41% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.7554 | 75.54% |
| OATP2B1 inhibitior | - | 0.8442 | 84.42% |
| OATP1B1 inhibitior | + | 0.8229 | 82.29% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9251 | 92.51% |
| P-glycoprotein inhibitior | - | 0.9026 | 90.26% |
| P-glycoprotein substrate | - | 0.9362 | 93.62% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7441 | 74.41% |
| CYP3A4 inhibition | - | 0.8793 | 87.93% |
| CYP2C9 inhibition | - | 0.7026 | 70.26% |
| CYP2C19 inhibition | - | 0.6649 | 66.49% |
| CYP2D6 inhibition | - | 0.9228 | 92.28% |
| CYP1A2 inhibition | - | 0.6636 | 66.36% |
| CYP2C8 inhibition | - | 0.7374 | 73.74% |
| CYP inhibitory promiscuity | - | 0.8566 | 85.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Warning | 0.4771 | 47.71% |
| Eye corrosion | - | 0.8070 | 80.70% |
| Eye irritation | + | 0.8807 | 88.07% |
| Skin irritation | + | 0.5776 | 57.76% |
| Skin corrosion | - | 0.9761 | 97.61% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4224 | 42.24% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | + | 0.8578 | 85.78% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6264 | 62.64% |
| Acute Oral Toxicity (c) | III | 0.8156 | 81.56% |
| Estrogen receptor binding | - | 0.7919 | 79.19% |
| Androgen receptor binding | - | 0.6799 | 67.99% |
| Thyroid receptor binding | - | 0.7794 | 77.94% |
| Glucocorticoid receptor binding | - | 0.6351 | 63.51% |
| Aromatase binding | - | 0.7371 | 73.71% |
| PPAR gamma | - | 0.8298 | 82.98% |
| Honey bee toxicity | - | 0.8955 | 89.55% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.45% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.06% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.59% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.38% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.92% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.57% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.56% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.52% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.82% | 95.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.02% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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