2-[7-[6-(2-Hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-4-methylhept-3-enyl]-2,6-dimethylchromene-5,8-dione
| Internal ID | e3255dfd-0a0f-4358-b120-4732fcc7d841 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 2-[7-[6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-4-methylhept-3-enyl]-2,6-dimethylchromene-5,8-dione |
| SMILES (Canonical) | CC1=CC(=O)C2=C(C1=O)C=CC(O2)(C)CCC=C(C)CCC=C3CCC(OC3=O)C(C)(C)O |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(C1=O)C=CC(O2)(C)CCC=C(C)CCC=C3CCC(OC3=O)C(C)(C)O |
| InChI | InChI=1S/C27H34O6/c1-17(8-6-10-19-11-12-22(26(3,4)31)32-25(19)30)9-7-14-27(5)15-13-20-23(29)18(2)16-21(28)24(20)33-27/h9-10,13,15-16,22,31H,6-8,11-12,14H2,1-5H3 |
| InChI Key | OIQBXXKIEISZRJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O6 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[7-[6-(2-Hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-4-methylhept-3-enyl]-2,6-dimethylchromene-5,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c83cbdf0-7eed-11ee-a714-c3ae264dfc20.jpg "2D Structure of 2-[7-[6-(2-Hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-4-methylhept-3-enyl]-2,6-dimethylchromene-5,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9694 | 96.94% |
| Caco-2 | - | 0.6490 | 64.90% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8420 | 84.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | - | 0.4862 | 48.62% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9680 | 96.80% |
| P-glycoprotein inhibitior | + | 0.8620 | 86.20% |
| P-glycoprotein substrate | - | 0.5402 | 54.02% |
| CYP3A4 substrate | + | 0.7110 | 71.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8966 | 89.66% |
| CYP3A4 inhibition | - | 0.7498 | 74.98% |
| CYP2C9 inhibition | - | 0.9030 | 90.30% |
| CYP2C19 inhibition | - | 0.9157 | 91.57% |
| CYP2D6 inhibition | - | 0.9617 | 96.17% |
| CYP1A2 inhibition | - | 0.8558 | 85.58% |
| CYP2C8 inhibition | + | 0.5540 | 55.40% |
| CYP inhibitory promiscuity | - | 0.9557 | 95.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6163 | 61.63% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9501 | 95.01% |
| Skin irritation | + | 0.5548 | 55.48% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.6428 | 64.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7138 | 71.38% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7897 | 78.97% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8051 | 80.51% |
| Acute Oral Toxicity (c) | III | 0.5864 | 58.64% |
| Estrogen receptor binding | + | 0.6780 | 67.80% |
| Androgen receptor binding | + | 0.6080 | 60.80% |
| Thyroid receptor binding | + | 0.6345 | 63.45% |
| Glucocorticoid receptor binding | + | 0.7673 | 76.73% |
| Aromatase binding | + | 0.6848 | 68.48% |
| PPAR gamma | + | 0.7887 | 78.87% |
| Honey bee toxicity | - | 0.7952 | 79.52% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 | 97.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.80% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.55% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.79% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.65% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.50% | 92.51% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.27% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.31% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.23% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.91% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.80% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.58% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.19% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.90% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.24% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.83% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.53% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.46% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162870051 |
| LOTUS | LTS0227639 |
| wikiData | Q105192667 |