[11-Hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate
| Internal ID | be285a23-b8db-4821-9199-a9ed4bd2ef4c |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [11-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O6/c1-8(19)22-14-10(20)11-12(21)16(14,3)17(7-18)5-4-15(2)6-9(15)13(17)23-11/h9-11,13-14,18,20H,4-7H2,1-3H3 |
| InChI Key | YJPXBEYGHKFONN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O6 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [11-Hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3b230080-821c-11ee-9841-67499ec11a9b.jpg "2D Structure of [11-Hydroxy-2-(hydroxymethyl)-1,5-dimethyl-13-oxo-9-oxatetracyclo[8.2.1.02,8.05,7]tridecan-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8572 | 85.72% |
| Caco-2 | - | 0.5370 | 53.70% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7557 | 75.57% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.9086 | 90.86% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.7364 | 73.64% |
| BSEP inhibitior | - | 0.9388 | 93.88% |
| P-glycoprotein inhibitior | - | 0.8731 | 87.31% |
| P-glycoprotein substrate | - | 0.7933 | 79.33% |
| CYP3A4 substrate | + | 0.6322 | 63.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8458 | 84.58% |
| CYP3A4 inhibition | - | 0.7198 | 71.98% |
| CYP2C9 inhibition | - | 0.6703 | 67.03% |
| CYP2C19 inhibition | - | 0.7867 | 78.67% |
| CYP2D6 inhibition | - | 0.9560 | 95.60% |
| CYP1A2 inhibition | - | 0.6679 | 66.79% |
| CYP2C8 inhibition | - | 0.7872 | 78.72% |
| CYP inhibitory promiscuity | - | 0.8794 | 87.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7351 | 73.51% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9685 | 96.85% |
| Skin irritation | - | 0.6592 | 65.92% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8434 | 84.34% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5845 | 58.45% |
| skin sensitisation | - | 0.9309 | 93.09% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7715 | 77.15% |
| Acute Oral Toxicity (c) | I | 0.4071 | 40.71% |
| Estrogen receptor binding | + | 0.7642 | 76.42% |
| Androgen receptor binding | + | 0.5287 | 52.87% |
| Thyroid receptor binding | + | 0.6437 | 64.37% |
| Glucocorticoid receptor binding | + | 0.7122 | 71.22% |
| Aromatase binding | + | 0.6003 | 60.03% |
| PPAR gamma | - | 0.6310 | 63.10% |
| Honey bee toxicity | - | 0.8345 | 83.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7350 | 73.50% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 | 96.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.97% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.27% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.87% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.67% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.26% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.24% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.07% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.87% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.56% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.82% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.63% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.28% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.25% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.11% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.87% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.75% | 97.79% |
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 | 72961784 |
| LOTUS | LTS0206594 |
| wikiData | Q104201770 |