(-)-alpha-Copaene
| Internal ID | cb90e5b0-2e72-4d1e-bf9d-d7a312924c65 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene |
| SMILES (Canonical) | CC1=CCC2C3C1C2(CCC3C(C)C)C |
| SMILES (Isomeric) | CC1=CCC2C3C1[C@@]2(CCC3C(C)C)C |
| InChI | InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m1/s1 |
| InChI Key | VLXDPFLIRFYIME-ZPWMNFGTSA-N |
| Popularity | 563 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 | 4.50 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Copaene |
| ALPHA-COPAENE |
| 3856-25-5 |
| 8-isopropyl-1,3-dimethyltricyclo[4.4.0.02,7]dec-3-ene |
| (1R,2S,6S,7S,8S)-1,3-Dimethyl-8-(1-methylethyl)tricyclo[4.4.0.02,7]dec-3-ene |
| Tricyclo(4.4.0.0(2,7)-)dec-3-ene, 1,3-dimethyl-8-(1-methylethyl)-, stereoisomer |
| AKOS030255135 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.8110 | 81.10% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.6542 | 65.42% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9528 | 95.28% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8874 | 88.74% |
| P-glycoprotein inhibitior | - | 0.9329 | 93.29% |
| P-glycoprotein substrate | - | 0.8845 | 88.45% |
| CYP3A4 substrate | + | 0.5595 | 55.95% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.8317 | 83.17% |
| CYP2C9 inhibition | - | 0.6794 | 67.94% |
| CYP2C19 inhibition | - | 0.5547 | 55.47% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | - | 0.8244 | 82.44% |
| CYP2C8 inhibition | - | 0.8705 | 87.05% |
| CYP inhibitory promiscuity | - | 0.6319 | 63.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4516 | 45.16% |
| Eye corrosion | - | 0.9381 | 93.81% |
| Eye irritation | - | 0.6400 | 64.00% |
| Skin irritation | - | 0.5625 | 56.25% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.7860 | 78.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4620 | 46.20% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6509 | 65.09% |
| skin sensitisation | + | 0.8181 | 81.81% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8071 | 80.71% |
| Acute Oral Toxicity (c) | III | 0.7760 | 77.60% |
| Estrogen receptor binding | - | 0.8335 | 83.35% |
| Androgen receptor binding | + | 0.6492 | 64.92% |
| Thyroid receptor binding | - | 0.7017 | 70.17% |
| Glucocorticoid receptor binding | - | 0.8359 | 83.59% |
| Aromatase binding | - | 0.9099 | 90.99% |
| PPAR gamma | - | 0.7643 | 76.43% |
| Honey bee toxicity | - | 0.8885 | 88.85% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.30% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.02% | 85.30% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.34% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.19% | 90.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.06% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.81% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.80% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.58% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.50% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.80% | 96.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.03% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.23% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.04% | 93.40% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.98% | 86.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.96% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.65% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.61% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.50% | 92.97% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.40% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.29% | 93.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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