7-(7-Hydroxy-13-oxo-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradec-1(14)-en-3-yl)-4-methoxy-6-methylhepta-2,4,6-trienoic acid
| Internal ID | d704b74d-e5e8-4cd5-9601-53869f199418 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | 7-(7-hydroxy-13-oxo-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradec-1(14)-en-3-yl)-4-methoxy-6-methylhepta-2,4,6-trienoic acid |
| SMILES (Canonical) | CC(=CC1CCCC2(C1C3=CC(=O)C4C(C3O2)O4)O)C=C(C=CC(=O)O)OC |
| SMILES (Isomeric) | CC(=CC1CCCC2(C1C3=CC(=O)C4C(C3O2)O4)O)C=C(C=CC(=O)O)OC |
| InChI | InChI=1S/C21H24O7/c1-11(9-13(26-2)5-6-16(23)24)8-12-4-3-7-21(25)17(12)14-10-15(22)19-20(27-19)18(14)28-21/h5-6,8-10,12,17-20,25H,3-4,7H2,1-2H3,(H,23,24) |
| InChI Key | ZMORYXMUVFYWLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O7 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 7-(7-Hydroxy-13-oxo-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradec-1(14)-en-3-yl)-4-methoxy-6-methylhepta-2,4,6-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cf103500-8636-11ee-821b-9bc79ad3b78d.jpg "2D Structure of 7-(7-Hydroxy-13-oxo-8,11-dioxatetracyclo[7.5.0.02,7.010,12]tetradec-1(14)-en-3-yl)-4-methoxy-6-methylhepta-2,4,6-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9540 | 95.40% |
| Caco-2 | - | 0.7768 | 77.68% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7900 | 79.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8541 | 85.41% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | - | 0.4904 | 49.04% |
| P-glycoprotein inhibitior | - | 0.6717 | 67.17% |
| P-glycoprotein substrate | - | 0.5936 | 59.36% |
| CYP3A4 substrate | + | 0.6773 | 67.73% |
| CYP2C9 substrate | - | 0.7937 | 79.37% |
| CYP2D6 substrate | - | 0.8879 | 88.79% |
| CYP3A4 inhibition | - | 0.7273 | 72.73% |
| CYP2C9 inhibition | - | 0.8012 | 80.12% |
| CYP2C19 inhibition | - | 0.8224 | 82.24% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | - | 0.7633 | 76.33% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8933 | 89.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4804 | 48.04% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.9779 | 97.79% |
| Skin irritation | - | 0.6990 | 69.90% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.7524 | 75.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5157 | 51.57% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.8066 | 80.66% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5069 | 50.69% |
| Acute Oral Toxicity (c) | III | 0.3116 | 31.16% |
| Estrogen receptor binding | + | 0.8031 | 80.31% |
| Androgen receptor binding | + | 0.6756 | 67.56% |
| Thyroid receptor binding | - | 0.5070 | 50.70% |
| Glucocorticoid receptor binding | + | 0.7073 | 70.73% |
| Aromatase binding | - | 0.5523 | 55.23% |
| PPAR gamma | - | 0.5114 | 51.14% |
| Honey bee toxicity | - | 0.7660 | 76.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8092 | 80.92% |
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 | 98.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.71% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.65% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.79% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.92% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.35% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 85.03% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.61% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.18% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.07% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.93% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.85% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.85% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.48% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.50% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.16% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.12% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74405764 |
| LOTUS | LTS0203547 |
| wikiData | Q104202573 |