[(7S)-3-[(2R)-2-hydroxypropyl]-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E)-2-methyltetradeca-2,4-dienoate
| Internal ID | fab9a56e-bda3-4f32-bd29-52dc69653469 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7S)-3-[(2R)-2-hydroxypropyl]-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E)-2-methyltetradeca-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O6/c1-5-6-7-8-9-10-11-12-13-14-15-20(2)27(32)34-28(4)25(30)18-22-17-23(16-21(3)29)33-19-24(22)26(28)31/h13-15,17-19,21,29H,5-12,16H2,1-4H3/b14-13+,20-15+/t21-,28+/m1/s1 |
| InChI Key | TYZWBYXLNZVGMK-NFBVEEDFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(7S)-3-[(2R)-2-hydroxypropyl]-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E)-2-methyltetradeca-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/b812bd50-8691-11ee-bb28-076074394bd2.jpg "2D Structure of [(7S)-3-[(2R)-2-hydroxypropyl]-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E)-2-methyltetradeca-2,4-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | - | 0.6975 | 69.75% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6343 | 63.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7153 | 71.53% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9028 | 90.28% |
| P-glycoprotein inhibitior | + | 0.8749 | 87.49% |
| P-glycoprotein substrate | + | 0.5383 | 53.83% |
| CYP3A4 substrate | + | 0.6582 | 65.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | + | 0.5755 | 57.55% |
| CYP2C9 inhibition | - | 0.9509 | 95.09% |
| CYP2C19 inhibition | - | 0.9210 | 92.10% |
| CYP2D6 inhibition | - | 0.9398 | 93.98% |
| CYP1A2 inhibition | - | 0.9178 | 91.78% |
| CYP2C8 inhibition | + | 0.6578 | 65.78% |
| CYP inhibitory promiscuity | - | 0.9362 | 93.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6677 | 66.77% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | + | 0.6539 | 65.39% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6462 | 64.62% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5569 | 55.69% |
| skin sensitisation | - | 0.8433 | 84.33% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4518 | 45.18% |
| Acute Oral Toxicity (c) | III | 0.5389 | 53.89% |
| Estrogen receptor binding | + | 0.5861 | 58.61% |
| Androgen receptor binding | + | 0.7136 | 71.36% |
| Thyroid receptor binding | - | 0.6077 | 60.77% |
| Glucocorticoid receptor binding | + | 0.6791 | 67.91% |
| Aromatase binding | - | 0.5255 | 52.55% |
| PPAR gamma | + | 0.5607 | 56.07% |
| Honey bee toxicity | - | 0.8734 | 87.34% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6937 | 69.37% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.02% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.41% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.84% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.79% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.38% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.78% | 85.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.21% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.26% | 89.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.14% | 92.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.79% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.01% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.62% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.57% | 94.80% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.31% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.29% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.68% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.53% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.26% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.96% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.85% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.52% | 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 | 162879825 |
| LOTUS | LTS0152523 |
| wikiData | Q105267837 |