7-Acetyl-15-hydroxy-8,12-dimethyl-18-oxapentacyclo[10.7.0.01,16.03,11.04,8]nonadeca-3(11),16-diene-2,19-dione
| Internal ID | 802fbbbd-084a-49dc-a4c5-e22297a17f38 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | 7-acetyl-15-hydroxy-8,12-dimethyl-18-oxapentacyclo[10.7.0.01,16.03,11.04,8]nonadeca-3(11),16-diene-2,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O5/c1-11(23)12-4-5-13-17-14(6-8-20(12,13)2)21(3)9-7-16(24)15-10-27-19(26)22(15,21)18(17)25/h10,12-13,16,24H,4-9H2,1-3H3 |
| InChI Key | QOCBDZORMFGXDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O5 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7-Acetyl-15-hydroxy-8,12-dimethyl-18-oxapentacyclo[10.7.0.01,16.03,11.04,8]nonadeca-3(11),16-diene-2,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6e85be50-80a4-11ee-883c-35493e7094f5.jpg "2D Structure of 7-Acetyl-15-hydroxy-8,12-dimethyl-18-oxapentacyclo[10.7.0.01,16.03,11.04,8]nonadeca-3(11),16-diene-2,19-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.6257 | 62.57% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7738 | 77.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8091 | 80.91% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5553 | 55.53% |
| BSEP inhibitior | + | 0.8449 | 84.49% |
| P-glycoprotein inhibitior | - | 0.5741 | 57.41% |
| P-glycoprotein substrate | - | 0.7701 | 77.01% |
| CYP3A4 substrate | + | 0.6507 | 65.07% |
| CYP2C9 substrate | - | 0.8165 | 81.65% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.6740 | 67.40% |
| CYP2C9 inhibition | - | 0.8981 | 89.81% |
| CYP2C19 inhibition | - | 0.9528 | 95.28% |
| CYP2D6 inhibition | - | 0.9701 | 97.01% |
| CYP1A2 inhibition | - | 0.7637 | 76.37% |
| CYP2C8 inhibition | - | 0.7382 | 73.82% |
| CYP inhibitory promiscuity | - | 0.9713 | 97.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5047 | 50.47% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9461 | 94.61% |
| Skin irritation | + | 0.6806 | 68.06% |
| Skin corrosion | - | 0.8845 | 88.45% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5782 | 57.82% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8066 | 80.66% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.4572 | 45.72% |
| Acute Oral Toxicity (c) | I | 0.3148 | 31.48% |
| Estrogen receptor binding | + | 0.6778 | 67.78% |
| Androgen receptor binding | + | 0.6936 | 69.36% |
| Thyroid receptor binding | + | 0.6005 | 60.05% |
| Glucocorticoid receptor binding | + | 0.8177 | 81.77% |
| Aromatase binding | + | 0.5877 | 58.77% |
| PPAR gamma | - | 0.5797 | 57.97% |
| Honey bee toxicity | - | 0.9002 | 90.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.09% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.79% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.41% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.54% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.49% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.32% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.02% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.18% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.83% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.29% | 91.19% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.66% | 94.78% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.61% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.11% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163042347 |
| LOTUS | LTS0039920 |
| wikiData | Q104196017 |