10-Ethenyl-1,6,6,10,13-pentamethyltricyclo[7.3.1.02,7]tridec-7-ene
| Internal ID | c638afe5-3cf0-4c86-9842-5cf81be9a319 |
| Taxonomy | Hydrocarbons > Polycyclic hydrocarbons |
| IUPAC Name | 10-ethenyl-1,6,6,10,13-pentamethyltricyclo[7.3.1.02,7]tridec-7-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32/c1-7-19(5)11-12-20(6)14(2)16(19)13-17-15(20)9-8-10-18(17,3)4/h7,13-16H,1,8-12H2,2-6H3 |
| InChI Key | LVOPFKOBFNNZTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.00 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 10-Ethenyl-1,6,6,10,13-pentamethyltricyclo[7.3.1.02,7]tridec-7-ene](https://plantaedb.com/storage/docs/compounds/2023/11/10-ethenyl-1661013-pentamethyltricyclo731027tridec-7-ene.jpg "2D Structure of 10-Ethenyl-1,6,6,10,13-pentamethyltricyclo[7.3.1.02,7]tridec-7-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.8332 | 83.32% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6770 | 67.70% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8538 | 85.38% |
| OATP1B3 inhibitior | + | 0.8057 | 80.57% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8212 | 82.12% |
| P-glycoprotein inhibitior | - | 0.7886 | 78.86% |
| P-glycoprotein substrate | - | 0.8709 | 87.09% |
| CYP3A4 substrate | + | 0.5440 | 54.40% |
| CYP2C9 substrate | - | 0.7834 | 78.34% |
| CYP2D6 substrate | - | 0.7358 | 73.58% |
| CYP3A4 inhibition | - | 0.8457 | 84.57% |
| CYP2C9 inhibition | - | 0.6715 | 67.15% |
| CYP2C19 inhibition | - | 0.5536 | 55.36% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.8064 | 80.64% |
| CYP2C8 inhibition | - | 0.7700 | 77.00% |
| CYP inhibitory promiscuity | - | 0.5553 | 55.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4902 | 49.02% |
| Eye corrosion | - | 0.9573 | 95.73% |
| Eye irritation | - | 0.8358 | 83.58% |
| Skin irritation | - | 0.6943 | 69.43% |
| Skin corrosion | - | 0.9682 | 96.82% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6918 | 69.18% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6379 | 63.79% |
| skin sensitisation | + | 0.7991 | 79.91% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7830 | 78.30% |
| Acute Oral Toxicity (c) | III | 0.7601 | 76.01% |
| Estrogen receptor binding | - | 0.5450 | 54.50% |
| Androgen receptor binding | + | 0.5431 | 54.31% |
| Thyroid receptor binding | + | 0.5754 | 57.54% |
| Glucocorticoid receptor binding | - | 0.4781 | 47.81% |
| Aromatase binding | + | 0.5718 | 57.18% |
| PPAR gamma | - | 0.7203 | 72.03% |
| Honey bee toxicity | - | 0.8425 | 84.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| 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 | 94.47% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.64% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.51% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.36% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.02% | 96.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.43% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.25% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.92% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.42% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.38% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.82% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75080741 |
| LOTUS | LTS0140297 |
| wikiData | Q104171370 |