14-Hydroxy-6,14-dimethyl-3-propan-2-yl-13-oxatetracyclo[7.4.1.01,7.07,11]tetradec-2-en-12-one
| Internal ID | cbf2fed3-32e1-4189-93cc-f6774dc1556e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 14-hydroxy-6,14-dimethyl-3-propan-2-yl-13-oxatetracyclo[7.4.1.01,7.07,11]tetradec-2-en-12-one |
| SMILES (Canonical) | CC1CCC(=CC23C14CC(C2(C)O)CC4C(=O)O3)C(C)C |
| SMILES (Isomeric) | CC1CCC(=CC23C14CC(C2(C)O)CC4C(=O)O3)C(C)C |
| InChI | InChI=1S/C18H26O3/c1-10(2)12-6-5-11(3)17-9-13-7-14(17)15(19)21-18(17,8-12)16(13,4)20/h8,10-11,13-14,20H,5-7,9H2,1-4H3 |
| InChI Key | HZOPRCJNDRDOGQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O3 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 14-Hydroxy-6,14-dimethyl-3-propan-2-yl-13-oxatetracyclo[7.4.1.01,7.07,11]tetradec-2-en-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/14-hydroxy-614-dimethyl-3-propan-2-yl-13-oxatetracyclo7410170711tetradec-2-en-12-one.jpg "2D Structure of 14-Hydroxy-6,14-dimethyl-3-propan-2-yl-13-oxatetracyclo[7.4.1.01,7.07,11]tetradec-2-en-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7669 | 76.69% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7041 | 70.41% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.9047 | 90.47% |
| P-glycoprotein inhibitior | - | 0.8927 | 89.27% |
| P-glycoprotein substrate | - | 0.6521 | 65.21% |
| CYP3A4 substrate | + | 0.5964 | 59.64% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.8549 | 85.49% |
| CYP3A4 inhibition | - | 0.7801 | 78.01% |
| CYP2C9 inhibition | - | 0.5944 | 59.44% |
| CYP2C19 inhibition | - | 0.5141 | 51.41% |
| CYP2D6 inhibition | - | 0.9011 | 90.11% |
| CYP1A2 inhibition | + | 0.5516 | 55.16% |
| CYP2C8 inhibition | - | 0.8825 | 88.25% |
| CYP inhibitory promiscuity | - | 0.8280 | 82.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5836 | 58.36% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | - | 0.5181 | 51.81% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.8070 | 80.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7700 | 77.00% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5108 | 51.08% |
| skin sensitisation | - | 0.5566 | 55.66% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6389 | 63.89% |
| Acute Oral Toxicity (c) | III | 0.5488 | 54.88% |
| Estrogen receptor binding | + | 0.7129 | 71.29% |
| Androgen receptor binding | + | 0.6308 | 63.08% |
| Thyroid receptor binding | + | 0.6355 | 63.55% |
| Glucocorticoid receptor binding | + | 0.6157 | 61.57% |
| Aromatase binding | - | 0.5364 | 53.64% |
| PPAR gamma | - | 0.6551 | 65.51% |
| Honey bee toxicity | - | 0.8867 | 88.67% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 95.21% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.00% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.69% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.35% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.77% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.22% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.68% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.49% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.11% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.75% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.47% | 96.77% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.59% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.56% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.11% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75040975 |
| LOTUS | LTS0021817 |
| wikiData | Q105035772 |