9-[4-Hydroxy-6-(4-methoxyphenyl)-2-oxopyran-3-yl]-5-methyl-1-(4-methyl-3-oxopentyl)-6-oxabicyclo[3.2.2]nonan-2-one
| Internal ID | dcdfc0c9-0fcc-47bb-a6f4-c49d99837747 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 9-[4-hydroxy-6-(4-methoxyphenyl)-2-oxopyran-3-yl]-5-methyl-1-(4-methyl-3-oxopentyl)-6-oxabicyclo[3.2.2]nonan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O7/c1-16(2)20(28)9-12-27-14-19(26(3,33-15-27)11-10-23(27)30)24-21(29)13-22(34-25(24)31)17-5-7-18(32-4)8-6-17/h5-8,13,16,19,29H,9-12,14-15H2,1-4H3 |
| InChI Key | KOBHRKRRZILYFW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O7 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 9-[4-Hydroxy-6-(4-methoxyphenyl)-2-oxopyran-3-yl]-5-methyl-1-(4-methyl-3-oxopentyl)-6-oxabicyclo[3.2.2]nonan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/bbabc020-82aa-11ee-a2a7-1ba67653495e.jpg "2D Structure of 9-[4-Hydroxy-6-(4-methoxyphenyl)-2-oxopyran-3-yl]-5-methyl-1-(4-methyl-3-oxopentyl)-6-oxabicyclo[3.2.2]nonan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9083 | 90.83% |
| Caco-2 | - | 0.6612 | 66.12% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9042 | 90.42% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8914 | 89.14% |
| OATP1B3 inhibitior | + | 0.8564 | 85.64% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9594 | 95.94% |
| P-glycoprotein inhibitior | + | 0.7498 | 74.98% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6718 | 67.18% |
| CYP2C9 substrate | + | 0.8379 | 83.79% |
| CYP2D6 substrate | - | 0.8564 | 85.64% |
| CYP3A4 inhibition | - | 0.8105 | 81.05% |
| CYP2C9 inhibition | - | 0.6766 | 67.66% |
| CYP2C19 inhibition | - | 0.7574 | 75.74% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.8050 | 80.50% |
| CYP2C8 inhibition | + | 0.6484 | 64.84% |
| CYP inhibitory promiscuity | - | 0.9035 | 90.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7027 | 70.27% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | - | 0.8452 | 84.52% |
| Skin corrosion | - | 0.9643 | 96.43% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3847 | 38.47% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9257 | 92.57% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9281 | 92.81% |
| Acute Oral Toxicity (c) | III | 0.3466 | 34.66% |
| Estrogen receptor binding | + | 0.7698 | 76.98% |
| Androgen receptor binding | + | 0.8215 | 82.15% |
| Thyroid receptor binding | + | 0.5174 | 51.74% |
| Glucocorticoid receptor binding | + | 0.8089 | 80.89% |
| Aromatase binding | + | 0.6259 | 62.59% |
| PPAR gamma | + | 0.6383 | 63.83% |
| Honey bee toxicity | - | 0.7330 | 73.30% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 99.86% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 98.18% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.71% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.37% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.13% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.41% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.11% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.93% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.17% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.02% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.96% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.83% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.19% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.70% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.32% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.22% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.21% | 85.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.71% | 91.19% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.50% | 96.25% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.41% | 93.31% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.07% | 91.96% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139585487 |
| LOTUS | LTS0193971 |
| wikiData | Q104170309 |