3-Hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one
| Internal ID | d3757039-5d91-48e2-a345-66fde44d04d5 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 3-hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one |
| SMILES (Canonical) | COC1=CC(=O)OC(=C1)CC23CC4CC(=O)C2(CC(O4)(O3)C5=CC=CC=C5)O |
| SMILES (Isomeric) | COC1=CC(=O)OC(=C1)CC23CC4CC(=O)C2(CC(O4)(O3)C5=CC=CC=C5)O |
| InChI | InChI=1S/C21H20O7/c1-25-14-7-15(26-18(23)9-14)10-19-11-16-8-17(22)20(19,24)12-21(27-16,28-19)13-5-3-2-4-6-13/h2-7,9,16,24H,8,10-12H2,1H3 |
| InChI Key | AMKBZANFPJYUOK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H20O7 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxy-8-4-methoxy-6-oxopyran-2-ylmethyl-1-phenyl-910-dioxatricyclo431038decan-4-one.jpg "2D Structure of 3-Hydroxy-8-[(4-methoxy-6-oxopyran-2-yl)methyl]-1-phenyl-9,10-dioxatricyclo[4.3.1.03,8]decan-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | - | 0.6032 | 60.32% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8028 | 80.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.8832 | 88.32% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5931 | 59.31% |
| P-glycoprotein inhibitior | + | 0.5732 | 57.32% |
| P-glycoprotein substrate | - | 0.7341 | 73.41% |
| CYP3A4 substrate | + | 0.5926 | 59.26% |
| CYP2C9 substrate | - | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.5315 | 53.15% |
| CYP2C9 inhibition | - | 0.8352 | 83.52% |
| CYP2C19 inhibition | - | 0.7660 | 76.60% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.9361 | 93.61% |
| CYP2C8 inhibition | + | 0.5199 | 51.99% |
| CYP inhibitory promiscuity | - | 0.9135 | 91.35% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.3890 | 38.90% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8882 | 88.82% |
| Skin irritation | - | 0.7665 | 76.65% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | + | 0.5009 | 50.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4417 | 44.17% |
| Micronuclear | + | 0.6759 | 67.59% |
| Hepatotoxicity | - | 0.5433 | 54.33% |
| skin sensitisation | - | 0.8763 | 87.63% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4907 | 49.07% |
| Acute Oral Toxicity (c) | III | 0.4536 | 45.36% |
| Estrogen receptor binding | + | 0.8430 | 84.30% |
| Androgen receptor binding | + | 0.8236 | 82.36% |
| Thyroid receptor binding | - | 0.5069 | 50.69% |
| Glucocorticoid receptor binding | + | 0.7885 | 78.85% |
| Aromatase binding | + | 0.6474 | 64.74% |
| PPAR gamma | + | 0.7052 | 70.52% |
| Honey bee toxicity | - | 0.8456 | 84.56% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9572 | 95.72% |
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 | 98.76% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.38% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.31% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.08% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.79% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.43% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.24% | 94.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.12% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.10% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.83% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.17% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.84% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.63% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.51% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.33% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.22% | 99.17% |
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 | 72816646 |
| LOTUS | LTS0029690 |
| wikiData | Q104914688 |