(1S,4Z,8R)-5,9,9-trimethyl-2-methylidenebicyclo[6.2.0]dec-4-ene
| Internal ID | 574b27e0-d116-4f40-b77a-866ac8720095 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (1S,4Z,8R)-5,9,9-trimethyl-2-methylidenebicyclo[6.2.0]dec-4-ene |
| SMILES (Canonical) | CC1=CCC(=C)C2CC(C2CC1)(C)C |
| SMILES (Isomeric) | C/C/1=C/CC(=C)[C@H]2CC([C@@H]2CC1)(C)C |
| InChI | InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3/b10-5-/t12-,13-/m1/s1 |
| InChI Key | INOSMXBKABLUIL-DCKDXSSCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22 |
| Molecular Weight | 190.32 g/mol |
| Exact Mass | 190.172150702 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,4Z,8R)-5,9,9-trimethyl-2-methylidenebicyclo[6.2.0]dec-4-ene](https://plantaedb.com/storage/docs/compounds/2023/07/1s4z8r-599-trimethyl-2-methylidenebicyclo620dec-4-ene.jpg "2D Structure of (1S,4Z,8R)-5,9,9-trimethyl-2-methylidenebicyclo[6.2.0]dec-4-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.8621 | 86.21% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6916 | 69.16% |
| OATP2B1 inhibitior | - | 0.8465 | 84.65% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8419 | 84.19% |
| P-glycoprotein inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein substrate | - | 0.9312 | 93.12% |
| CYP3A4 substrate | + | 0.5703 | 57.03% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7441 | 74.41% |
| CYP3A4 inhibition | - | 0.8665 | 86.65% |
| CYP2C9 inhibition | - | 0.6249 | 62.49% |
| CYP2C19 inhibition | - | 0.5957 | 59.57% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.6695 | 66.95% |
| CYP2C8 inhibition | - | 0.6458 | 64.58% |
| CYP inhibitory promiscuity | - | 0.8433 | 84.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Warning | 0.4768 | 47.68% |
| Eye corrosion | - | 0.8380 | 83.80% |
| Eye irritation | + | 0.7790 | 77.90% |
| Skin irritation | + | 0.6323 | 63.23% |
| Skin corrosion | - | 0.9744 | 97.44% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3879 | 38.79% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.8238 | 82.38% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5400 | 54.00% |
| Acute Oral Toxicity (c) | III | 0.8200 | 82.00% |
| Estrogen receptor binding | - | 0.9479 | 94.79% |
| Androgen receptor binding | - | 0.5507 | 55.07% |
| Thyroid receptor binding | - | 0.8244 | 82.44% |
| Glucocorticoid receptor binding | - | 0.7441 | 74.41% |
| Aromatase binding | - | 0.8480 | 84.80% |
| PPAR gamma | - | 0.8691 | 86.91% |
| Honey bee toxicity | - | 0.8763 | 87.63% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 93.89% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.65% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.04% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.76% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.82% | 86.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.80% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.80% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.75% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.65% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.82% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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