1,3-Dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.02,7]dec-3-ene
| Internal ID | 4ebcd119-43e6-4929-8eb6-37a246ec25b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1,3-dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.02,7]dec-3-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32/c1-13(2)7-6-8-14(3)16-11-12-20(5)17-10-9-15(4)19(20)18(16)17/h7,9,14,16-19H,6,8,10-12H2,1-5H3 |
| InChI Key | ZPYIBBZFPVTBNG-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 | 6.40 |
| Atomic LogP (AlogP) | 6.00 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1,3-Dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.02,7]dec-3-ene](https://plantaedb.com/storage/docs/compounds/2023/11/13-dimethyl-8-6-methylhept-5-en-2-yltricyclo440027dec-3-ene.jpg "2D Structure of 1,3-Dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.02,7]dec-3-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.9115 | 91.15% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5626 | 56.26% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9186 | 91.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6613 | 66.13% |
| P-glycoprotein inhibitior | - | 0.7005 | 70.05% |
| P-glycoprotein substrate | - | 0.7674 | 76.74% |
| CYP3A4 substrate | + | 0.5975 | 59.75% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.8498 | 84.98% |
| CYP2C9 inhibition | - | 0.6986 | 69.86% |
| CYP2C19 inhibition | - | 0.6127 | 61.27% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.7959 | 79.59% |
| CYP2C8 inhibition | - | 0.8590 | 85.90% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4815 | 48.15% |
| Eye corrosion | - | 0.9384 | 93.84% |
| Eye irritation | - | 0.8563 | 85.63% |
| Skin irritation | - | 0.5879 | 58.79% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.7514 | 75.14% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7422 | 74.22% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5964 | 59.64% |
| skin sensitisation | + | 0.8340 | 83.40% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8191 | 81.91% |
| Acute Oral Toxicity (c) | III | 0.8023 | 80.23% |
| Estrogen receptor binding | + | 0.6030 | 60.30% |
| Androgen receptor binding | + | 0.6558 | 65.58% |
| Thyroid receptor binding | + | 0.5311 | 53.11% |
| Glucocorticoid receptor binding | - | 0.5377 | 53.77% |
| Aromatase binding | - | 0.8267 | 82.67% |
| PPAR gamma | + | 0.6230 | 62.30% |
| Honey bee toxicity | - | 0.8856 | 88.56% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.86% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.50% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.12% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.82% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.38% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.64% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.04% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.71% | 95.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.64% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.11% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.64% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.19% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.08% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.05% | 96.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.74% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.44% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.15% | 93.18% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.08% | 96.61% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.65% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73838183 |
| LOTUS | LTS0113492 |
| wikiData | Q105381322 |