7-[2-(4-Carboxybuta-1,3-dienyl)phenyl]hepta-2,4,6-trienoic acid
| Internal ID | c1000d5f-ae74-4ef6-88f3-8df134d939a4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 7-[2-(4-carboxybuta-1,3-dienyl)phenyl]hepta-2,4,6-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O4/c19-17(20)13-4-2-1-3-9-15-10-5-6-11-16(15)12-7-8-14-18(21)22/h1-14H,(H,19,20)(H,21,22) |
| InChI Key | OJMDEDLCJJPJFR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H16O4 |
| Molecular Weight | 296.30 g/mol |
| Exact Mass | 296.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 7-[2-(4-Carboxybuta-1,3-dienyl)phenyl]hepta-2,4,6-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7-2-4-carboxybuta-13-dienylphenylhepta-246-trienoic-acid.jpg "2D Structure of 7-[2-(4-Carboxybuta-1,3-dienyl)phenyl]hepta-2,4,6-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9377 | 93.77% |
| Caco-2 | - | 0.6639 | 66.39% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8723 | 87.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9618 | 96.18% |
| OATP1B3 inhibitior | + | 0.9628 | 96.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.4730 | 47.30% |
| P-glycoprotein inhibitior | - | 0.9269 | 92.69% |
| P-glycoprotein substrate | - | 0.9874 | 98.74% |
| CYP3A4 substrate | - | 0.7326 | 73.26% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.9660 | 96.60% |
| CYP2C9 inhibition | - | 0.9605 | 96.05% |
| CYP2C19 inhibition | - | 0.9392 | 93.92% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.9291 | 92.91% |
| CYP2C8 inhibition | - | 0.8838 | 88.38% |
| CYP inhibitory promiscuity | - | 0.9641 | 96.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5580 | 55.80% |
| Carcinogenicity (trinary) | Non-required | 0.7632 | 76.32% |
| Eye corrosion | - | 0.7162 | 71.62% |
| Eye irritation | + | 0.9242 | 92.42% |
| Skin irritation | + | 0.8586 | 85.86% |
| Skin corrosion | - | 0.7536 | 75.36% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8360 | 83.60% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.8132 | 81.32% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5669 | 56.69% |
| Acute Oral Toxicity (c) | IV | 0.5840 | 58.40% |
| Estrogen receptor binding | + | 0.8741 | 87.41% |
| Androgen receptor binding | + | 0.5849 | 58.49% |
| Thyroid receptor binding | - | 0.6412 | 64.12% |
| Glucocorticoid receptor binding | - | 0.5588 | 55.88% |
| Aromatase binding | + | 0.8604 | 86.04% |
| PPAR gamma | + | 0.8192 | 81.92% |
| Honey bee toxicity | - | 0.9619 | 96.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 | 91.52% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.70% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.42% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.90% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.44% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.19% | 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 | 85049853 |
| LOTUS | LTS0202550 |
| wikiData | Q104193423 |