5-[5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy-3-methyl-5-oxopent-2-enoic acid
| Internal ID | c99e2c6a-a266-445d-aaaa-52e1bd426cb7 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | 5-[5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy-3-methyl-5-oxopent-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H27ClO7/c1-6-14(2)9-15(3)7-8-17-12-18-19(13-32-17)23(30)25(5,24(31)22(18)26)33-21(29)11-16(4)10-20(27)28/h7-10,12-14H,6,11H2,1-5H3,(H,27,28) |
| InChI Key | MGDPMKWIAPGLCL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H27ClO7 |
| Molecular Weight | 474.90 g/mol |
| Exact Mass | 474.1445309 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 5-[5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy-3-methyl-5-oxopent-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ddd3e4c0-859a-11ee-835f-a120f42b294f.jpg "2D Structure of 5-[5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy-3-methyl-5-oxopent-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | - | 0.6609 | 66.09% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5775 | 57.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7615 | 76.15% |
| OATP1B3 inhibitior | + | 0.8304 | 83.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9552 | 95.52% |
| P-glycoprotein inhibitior | + | 0.7426 | 74.26% |
| P-glycoprotein substrate | + | 0.5530 | 55.30% |
| CYP3A4 substrate | + | 0.6906 | 69.06% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.9017 | 90.17% |
| CYP3A4 inhibition | + | 0.5234 | 52.34% |
| CYP2C9 inhibition | - | 0.7676 | 76.76% |
| CYP2C19 inhibition | - | 0.7606 | 76.06% |
| CYP2D6 inhibition | - | 0.8815 | 88.15% |
| CYP1A2 inhibition | - | 0.8527 | 85.27% |
| CYP2C8 inhibition | + | 0.5259 | 52.59% |
| CYP inhibitory promiscuity | - | 0.6710 | 67.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8919 | 89.19% |
| Carcinogenicity (trinary) | Danger | 0.5062 | 50.62% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9502 | 95.02% |
| Skin irritation | - | 0.5398 | 53.98% |
| Skin corrosion | - | 0.9099 | 90.99% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8826 | 88.26% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5083 | 50.83% |
| skin sensitisation | - | 0.7808 | 78.08% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6328 | 63.28% |
| Estrogen receptor binding | + | 0.7695 | 76.95% |
| Androgen receptor binding | + | 0.7466 | 74.66% |
| Thyroid receptor binding | + | 0.5804 | 58.04% |
| Glucocorticoid receptor binding | + | 0.7646 | 76.46% |
| Aromatase binding | - | 0.5251 | 52.51% |
| PPAR gamma | + | 0.7052 | 70.52% |
| Honey bee toxicity | - | 0.8002 | 80.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5452 | 54.52% |
| Fish aquatic toxicity | + | 0.9813 | 98.13% |
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 | 97.63% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.29% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.06% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.03% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.72% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.37% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.02% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.55% | 92.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.30% | 99.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.64% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.25% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.16% | 99.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.59% | 83.57% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.17% | 80.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.09% | 90.71% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.97% | 97.78% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.78% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.26% | 89.34% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.71% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162926760 |
| LOTUS | LTS0165066 |
| wikiData | Q104171669 |