7,8-dimethyl-4-(2-methylbut-2-enoyloxymethyl)-8-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
| Internal ID | f734783c-e12c-4c33-b8d5-765f8767aa18 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 7,8-dimethyl-4-(2-methylbut-2-enoyloxymethyl)-8-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OCC1=CCCC2C1(CCC(C2(C)CCC3=CCOC3=O)C)C(=O)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OCC1=CCCC2C1(CCC(C2(C)CCC3=CCOC3=O)C)C(=O)O |
| InChI | InChI=1S/C25H34O6/c1-5-16(2)21(26)31-15-19-7-6-8-20-24(4,12-10-18-11-14-30-22(18)27)17(3)9-13-25(19,20)23(28)29/h5,7,11,17,20H,6,8-10,12-15H2,1-4H3,(H,28,29) |
| InChI Key | OCFZXDSINAWITG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O6 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 7,8-dimethyl-4-(2-methylbut-2-enoyloxymethyl)-8-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0e8ceae0-84fb-11ee-8781-55962bc811a1.jpg "2D Structure of 7,8-dimethyl-4-(2-methylbut-2-enoyloxymethyl)-8-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | + | 0.5121 | 51.21% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8014 | 80.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8314 | 83.14% |
| OATP1B3 inhibitior | + | 0.9039 | 90.39% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5271 | 52.71% |
| BSEP inhibitior | + | 0.9690 | 96.90% |
| P-glycoprotein inhibitior | + | 0.6998 | 69.98% |
| P-glycoprotein substrate | - | 0.6393 | 63.93% |
| CYP3A4 substrate | + | 0.6652 | 66.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9197 | 91.97% |
| CYP3A4 inhibition | - | 0.6205 | 62.05% |
| CYP2C9 inhibition | - | 0.6566 | 65.66% |
| CYP2C19 inhibition | - | 0.7399 | 73.99% |
| CYP2D6 inhibition | - | 0.8984 | 89.84% |
| CYP1A2 inhibition | - | 0.6415 | 64.15% |
| CYP2C8 inhibition | + | 0.5705 | 57.05% |
| CYP inhibitory promiscuity | - | 0.7409 | 74.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6134 | 61.34% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9156 | 91.56% |
| Skin irritation | - | 0.5937 | 59.37% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5074 | 50.74% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6036 | 60.36% |
| skin sensitisation | - | 0.8410 | 84.10% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6581 | 65.81% |
| Acute Oral Toxicity (c) | III | 0.6278 | 62.78% |
| Estrogen receptor binding | + | 0.6709 | 67.09% |
| Androgen receptor binding | + | 0.6453 | 64.53% |
| Thyroid receptor binding | + | 0.5242 | 52.42% |
| Glucocorticoid receptor binding | + | 0.7184 | 71.84% |
| Aromatase binding | + | 0.6567 | 65.67% |
| PPAR gamma | + | 0.5360 | 53.60% |
| Honey bee toxicity | - | 0.7772 | 77.72% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 98.18% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.08% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.00% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.84% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.50% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.37% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.27% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.46% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.06% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.11% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.04% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.98% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75148923 |
| LOTUS | LTS0048110 |
| wikiData | Q105189342 |