2,4-Dihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-diene-3,12-dione
| Internal ID | 3e946f98-12ca-49e5-a6c9-7b7dfc061871 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 2,4-dihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-diene-3,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O5/c1-10(2)13-15(22)16(23)20(24)17-14-11(9-25-17)12(21)5-6-18(14,3)7-8-19(13,20)4/h9-10,13,15,22,24H,5-8H2,1-4H3 |
| InChI Key | GTMCLZNDMPCRDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,4-Dihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-diene-3,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2e43c710-860a-11ee-be88-13b95d12be4f.jpg "2D Structure of 2,4-Dihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-diene-3,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | + | 0.6536 | 65.36% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7220 | 72.20% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9032 | 90.32% |
| OATP1B3 inhibitior | + | 0.9251 | 92.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | - | 0.5387 | 53.87% |
| P-glycoprotein inhibitior | - | 0.8344 | 83.44% |
| P-glycoprotein substrate | - | 0.7291 | 72.91% |
| CYP3A4 substrate | + | 0.6144 | 61.44% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.7996 | 79.96% |
| CYP3A4 inhibition | - | 0.7410 | 74.10% |
| CYP2C9 inhibition | - | 0.6772 | 67.72% |
| CYP2C19 inhibition | - | 0.7436 | 74.36% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | + | 0.6045 | 60.45% |
| CYP2C8 inhibition | - | 0.8178 | 81.78% |
| CYP inhibitory promiscuity | - | 0.9144 | 91.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6674 | 66.74% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9106 | 91.06% |
| Skin irritation | - | 0.6273 | 62.73% |
| Skin corrosion | - | 0.8766 | 87.66% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6104 | 61.04% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5001 | 50.01% |
| skin sensitisation | - | 0.8267 | 82.67% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7735 | 77.35% |
| Acute Oral Toxicity (c) | III | 0.4567 | 45.67% |
| Estrogen receptor binding | - | 0.4749 | 47.49% |
| Androgen receptor binding | + | 0.6236 | 62.36% |
| Thyroid receptor binding | + | 0.5854 | 58.54% |
| Glucocorticoid receptor binding | + | 0.6847 | 68.47% |
| Aromatase binding | + | 0.6298 | 62.98% |
| PPAR gamma | + | 0.6220 | 62.20% |
| Honey bee toxicity | - | 0.8729 | 87.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 | 95.89% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.53% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.74% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.85% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.36% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.19% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.85% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.52% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.84% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.43% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.86% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.30% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.09% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.76% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72820814 |
| LOTUS | LTS0229674 |
| wikiData | Q104167468 |