7-(1,2,13-Trihydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadec-9-en-10-yl)hepta-2,4,6-trienoic acid
| Internal ID | 2cb1bdd6-cc89-4a0c-865a-6fde11ebbc54 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 7-(1,2,13-trihydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadec-9-en-10-yl)hepta-2,4,6-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O9/c1-12-7-6-9-15(24)22(29)16(25)11-13(23)20-19(22)18(21(28)30-12)14(31-20)8-4-2-3-5-10-17(26)27/h2-5,8,10,12-13,15,19-20,23-24,29H,6-7,9,11H2,1H3,(H,26,27) |
| InChI Key | OAVFOGVWUAUSDJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O9 |
| Molecular Weight | 434.40 g/mol |
| Exact Mass | 434.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 7-(1,2,13-Trihydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadec-9-en-10-yl)hepta-2,4,6-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/16617450-839b-11ee-bcc8-4f31bd8f84c5.jpg "2D Structure of 7-(1,2,13-Trihydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadec-9-en-10-yl)hepta-2,4,6-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9701 | 97.01% |
| Caco-2 | - | 0.8358 | 83.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8181 | 81.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8798 | 87.98% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6842 | 68.42% |
| BSEP inhibitior | - | 0.7919 | 79.19% |
| P-glycoprotein inhibitior | - | 0.5348 | 53.48% |
| P-glycoprotein substrate | - | 0.7074 | 70.74% |
| CYP3A4 substrate | + | 0.6458 | 64.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8997 | 89.97% |
| CYP3A4 inhibition | - | 0.8671 | 86.71% |
| CYP2C9 inhibition | - | 0.8550 | 85.50% |
| CYP2C19 inhibition | - | 0.8723 | 87.23% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.6506 | 65.06% |
| CYP2C8 inhibition | - | 0.7140 | 71.40% |
| CYP inhibitory promiscuity | - | 0.9779 | 97.79% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4200 | 42.00% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9529 | 95.29% |
| Skin irritation | + | 0.5798 | 57.98% |
| Skin corrosion | - | 0.8263 | 82.63% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5869 | 58.69% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6212 | 62.12% |
| skin sensitisation | - | 0.8276 | 82.76% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7922 | 79.22% |
| Acute Oral Toxicity (c) | III | 0.2779 | 27.79% |
| Estrogen receptor binding | + | 0.7589 | 75.89% |
| Androgen receptor binding | + | 0.7096 | 70.96% |
| Thyroid receptor binding | - | 0.5797 | 57.97% |
| Glucocorticoid receptor binding | + | 0.7536 | 75.36% |
| Aromatase binding | + | 0.5563 | 55.63% |
| PPAR gamma | - | 0.5706 | 57.06% |
| Honey bee toxicity | - | 0.8727 | 87.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9523 | 95.23% |
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 | 95.00% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.23% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.42% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.52% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.71% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.31% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.15% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.63% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.22% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.65% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.67% | 92.94% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.28% | 83.00% |
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 | 72835333 |
| LOTUS | LTS0242078 |
| wikiData | Q105188835 |