2-[7-(4,6-dimethylocta-2,4-dienoyloxy)-2-hydroxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid
| Internal ID | d5cccb68-12ae-469e-aad6-7344872ab294 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 2-[7-(4,6-dimethylocta-2,4-dienoyloxy)-2-hydroxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O6/c1-7-15(2)12-16(3)8-11-22(27)31-20-10-9-19-13-21(26)25(30,18(5)23(28)29)14-24(19,6)17(20)4/h8-13,15,17,20,30H,5,7,14H2,1-4,6H3,(H,28,29) |
| InChI Key | OFDBBWUQAHAKDG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O6 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[7-(4,6-dimethylocta-2,4-dienoyloxy)-2-hydroxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9d498010-82e2-11ee-9bfd-89a1832dc10e.jpg "2D Structure of 2-[7-(4,6-dimethylocta-2,4-dienoyloxy)-2-hydroxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | - | 0.7042 | 70.42% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5365 | 53.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8323 | 83.23% |
| OATP1B3 inhibitior | + | 0.9044 | 90.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8596 | 85.96% |
| P-glycoprotein inhibitior | + | 0.5807 | 58.07% |
| P-glycoprotein substrate | + | 0.5481 | 54.81% |
| CYP3A4 substrate | + | 0.6516 | 65.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9218 | 92.18% |
| CYP3A4 inhibition | + | 0.6313 | 63.13% |
| CYP2C9 inhibition | - | 0.8907 | 89.07% |
| CYP2C19 inhibition | - | 0.8729 | 87.29% |
| CYP2D6 inhibition | - | 0.8963 | 89.63% |
| CYP1A2 inhibition | - | 0.9051 | 90.51% |
| CYP2C8 inhibition | - | 0.5841 | 58.41% |
| CYP inhibitory promiscuity | - | 0.7834 | 78.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Non-required | 0.6056 | 60.56% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9164 | 91.64% |
| Skin irritation | + | 0.5668 | 56.68% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6708 | 67.08% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.7067 | 70.67% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8091 | 80.91% |
| Acute Oral Toxicity (c) | III | 0.5966 | 59.66% |
| Estrogen receptor binding | + | 0.7757 | 77.57% |
| Androgen receptor binding | + | 0.6250 | 62.50% |
| Thyroid receptor binding | + | 0.6714 | 67.14% |
| Glucocorticoid receptor binding | + | 0.7890 | 78.90% |
| Aromatase binding | + | 0.7061 | 70.61% |
| PPAR gamma | + | 0.7718 | 77.18% |
| Honey bee toxicity | - | 0.8077 | 80.77% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 98.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.05% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.78% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.22% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.07% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.52% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.76% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.55% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.91% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.74% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.73% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.41% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.34% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.11% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065851 |
| LOTUS | LTS0247720 |
| wikiData | Q104193315 |