2-[2-hydroxy-8,8a-dimethyl-7-(6-methylocta-2,4-dienoyloxy)-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid
| Internal ID | 091db832-284a-4af9-8bb9-fabcceca47c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 2-[2-hydroxy-8,8a-dimethyl-7-(6-methylocta-2,4-dienoyloxy)-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O6/c1-6-15(2)9-7-8-10-21(26)30-19-12-11-18-13-20(25)24(29,17(4)22(27)28)14-23(18,5)16(19)3/h7-13,15-16,19,29H,4,6,14H2,1-3,5H3,(H,27,28) |
| InChI Key | UAMUYXWJNMHHRV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O6 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[2-hydroxy-8,8a-dimethyl-7-(6-methylocta-2,4-dienoyloxy)-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cd9228a0-845b-11ee-9480-ef186d66145a.jpg "2D Structure of 2-[2-hydroxy-8,8a-dimethyl-7-(6-methylocta-2,4-dienoyloxy)-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | - | 0.7054 | 70.54% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5552 | 55.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8190 | 81.90% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8701 | 87.01% |
| P-glycoprotein inhibitior | - | 0.4706 | 47.06% |
| P-glycoprotein substrate | + | 0.5340 | 53.40% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9218 | 92.18% |
| CYP3A4 inhibition | + | 0.6217 | 62.17% |
| CYP2C9 inhibition | - | 0.8841 | 88.41% |
| CYP2C19 inhibition | - | 0.8552 | 85.52% |
| CYP2D6 inhibition | - | 0.8737 | 87.37% |
| CYP1A2 inhibition | - | 0.9056 | 90.56% |
| CYP2C8 inhibition | - | 0.5827 | 58.27% |
| CYP inhibitory promiscuity | - | 0.7721 | 77.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9554 | 95.54% |
| Carcinogenicity (trinary) | Non-required | 0.6098 | 60.98% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9104 | 91.04% |
| Skin irritation | + | 0.5257 | 52.57% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6486 | 64.86% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.7068 | 70.68% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8450 | 84.50% |
| Acute Oral Toxicity (c) | III | 0.5540 | 55.40% |
| Estrogen receptor binding | + | 0.8203 | 82.03% |
| Androgen receptor binding | + | 0.6507 | 65.07% |
| Thyroid receptor binding | + | 0.6912 | 69.12% |
| Glucocorticoid receptor binding | + | 0.7791 | 77.91% |
| Aromatase binding | + | 0.7168 | 71.68% |
| PPAR gamma | + | 0.7610 | 76.10% |
| Honey bee toxicity | - | 0.7984 | 79.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 98.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.97% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.60% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.65% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.48% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.21% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.66% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.96% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.55% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.52% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.49% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.51% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.33% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.01% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163021584 |
| LOTUS | LTS0139292 |
| wikiData | Q104198004 |