[7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] 4,6-dimethylocta-2,4-dienoate
| Internal ID | de14eae2-74f2-4a95-bd2c-8615a167c6f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] 4,6-dimethylocta-2,4-dienoate |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC(=O)OC1C=CC2=CC(=O)C(CC2(C1C)C)(C(=C)C=O)O |
| SMILES (Isomeric) | CCC(C)C=C(C)C=CC(=O)OC1C=CC2=CC(=O)C(CC2(C1C)C)(C(=C)C=O)O |
| InChI | InChI=1S/C25H32O5/c1-7-16(2)12-17(3)8-11-23(28)30-21-10-9-20-13-22(27)25(29,18(4)14-26)15-24(20,6)19(21)5/h8-14,16,19,21,29H,4,7,15H2,1-3,5-6H3 |
| InChI Key | DPMXZAGDKLVQHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O5 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] 4,6-dimethylocta-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/2c0de970-859d-11ee-a9e5-e30b4da704ef.jpg "2D Structure of [7-hydroxy-1,8a-dimethyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-2,8-dihydro-1H-naphthalen-2-yl] 4,6-dimethylocta-2,4-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | - | 0.6316 | 63.16% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5679 | 56.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8226 | 82.26% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8886 | 88.86% |
| P-glycoprotein inhibitior | + | 0.6922 | 69.22% |
| P-glycoprotein substrate | + | 0.6209 | 62.09% |
| CYP3A4 substrate | + | 0.6676 | 66.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9140 | 91.40% |
| CYP3A4 inhibition | + | 0.5598 | 55.98% |
| CYP2C9 inhibition | - | 0.9059 | 90.59% |
| CYP2C19 inhibition | - | 0.8756 | 87.56% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.8988 | 89.88% |
| CYP2C8 inhibition | - | 0.5621 | 56.21% |
| CYP inhibitory promiscuity | - | 0.8995 | 89.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.5823 | 58.23% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9301 | 93.01% |
| Skin irritation | + | 0.5680 | 56.80% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4067 | 40.67% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5499 | 54.99% |
| skin sensitisation | - | 0.6031 | 60.31% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7917 | 79.17% |
| Acute Oral Toxicity (c) | III | 0.6281 | 62.81% |
| Estrogen receptor binding | + | 0.8044 | 80.44% |
| Androgen receptor binding | + | 0.6738 | 67.38% |
| Thyroid receptor binding | + | 0.7161 | 71.61% |
| Glucocorticoid receptor binding | + | 0.7800 | 78.00% |
| Aromatase binding | + | 0.6623 | 66.23% |
| PPAR gamma | + | 0.7435 | 74.35% |
| Honey bee toxicity | - | 0.7696 | 76.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 98.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.59% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.31% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.07% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.31% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.90% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.45% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.23% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.82% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.20% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.06% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.96% | 90.08% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.64% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.39% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.64% | 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 | 162815670 |
| LOTUS | LTS0006786 |
| wikiData | Q103818615 |