7-[10-(5-Amino-5-oxopenta-1,3-dienyl)-3-oxatricyclo[5.3.1.04,11]undeca-5,8-dien-2-yl]hepta-2,4,6-trienoic acid
| Internal ID | 8b63b88e-d1cf-4dc8-9007-25177c811a97 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 7-[10-(5-amino-5-oxopenta-1,3-dienyl)-3-oxatricyclo[5.3.1.04,11]undeca-5,8-dien-2-yl]hepta-2,4,6-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H23NO4/c23-19(24)9-6-5-7-15-11-12-16-13-14-18-22(16)21(15)17(27-18)8-3-1-2-4-10-20(25)26/h1-18,21-22H,(H2,23,24)(H,25,26) |
| InChI Key | AQEGYTZKJNBFQS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H23NO4 |
| Molecular Weight | 365.40 g/mol |
| Exact Mass | 365.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 89.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 7-[10-(5-Amino-5-oxopenta-1,3-dienyl)-3-oxatricyclo[5.3.1.04,11]undeca-5,8-dien-2-yl]hepta-2,4,6-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4721e920-82a9-11ee-9904-e11ee8a21034.jpg "2D Structure of 7-[10-(5-Amino-5-oxopenta-1,3-dienyl)-3-oxatricyclo[5.3.1.04,11]undeca-5,8-dien-2-yl]hepta-2,4,6-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | + | 0.5245 | 52.45% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Plasma membrane | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8886 | 88.86% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5921 | 59.21% |
| P-glycoprotein inhibitior | - | 0.8212 | 82.12% |
| P-glycoprotein substrate | - | 0.8411 | 84.11% |
| CYP3A4 substrate | + | 0.5102 | 51.02% |
| CYP2C9 substrate | - | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.9652 | 96.52% |
| CYP2C9 inhibition | - | 0.9640 | 96.40% |
| CYP2C19 inhibition | - | 0.9522 | 95.22% |
| CYP2D6 inhibition | - | 0.9552 | 95.52% |
| CYP1A2 inhibition | - | 0.9300 | 93.00% |
| CYP2C8 inhibition | - | 0.6320 | 63.20% |
| CYP inhibitory promiscuity | - | 0.9843 | 98.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7643 | 76.43% |
| Carcinogenicity (trinary) | Non-required | 0.4376 | 43.76% |
| Eye corrosion | - | 0.9695 | 96.95% |
| Eye irritation | - | 0.7124 | 71.24% |
| Skin irritation | - | 0.6811 | 68.11% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7568 | 75.68% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9178 | 91.78% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4547 | 45.47% |
| Acute Oral Toxicity (c) | III | 0.6325 | 63.25% |
| Estrogen receptor binding | + | 0.7756 | 77.56% |
| Androgen receptor binding | - | 0.6675 | 66.75% |
| Thyroid receptor binding | - | 0.5605 | 56.05% |
| Glucocorticoid receptor binding | - | 0.4738 | 47.38% |
| Aromatase binding | + | 0.6489 | 64.89% |
| PPAR gamma | + | 0.5270 | 52.70% |
| Honey bee toxicity | - | 0.8473 | 84.73% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5551 | 55.51% |
| Fish aquatic toxicity | - | 0.5308 | 53.08% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.34% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.92% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.44% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.16% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.68% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.67% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162959328 |
| LOTUS | LTS0142382 |
| wikiData | Q103816343 |