9-(2-Hydroxypropan-2-yl)-5-(3-methylbut-2-enylidene)-2,8-dioxatricyclo[5.3.0.01,3]decan-4-ol
| Internal ID | bd88e0ec-7bbc-463c-b150-f827db6936f6 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 9-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enylidene)-2,8-dioxatricyclo[5.3.0.01,3]decan-4-ol |
| SMILES (Canonical) | CC(=CC=C1CC2C3(CC(O2)C(C)(C)O)C(C1O)O3)C |
| SMILES (Isomeric) | CC(=CC=C1CC2C3(CC(O2)C(C)(C)O)C(C1O)O3)C |
| InChI | InChI=1S/C16H24O4/c1-9(2)5-6-10-7-11-16(14(20-16)13(10)17)8-12(19-11)15(3,4)18/h5-6,11-14,17-18H,7-8H2,1-4H3 |
| InChI Key | FWSQMPDAXKALDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O4 |
| Molecular Weight | 280.36 g/mol |
| Exact Mass | 280.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 9-(2-Hydroxypropan-2-yl)-5-(3-methylbut-2-enylidene)-2,8-dioxatricyclo[5.3.0.01,3]decan-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/9-2-hydroxypropan-2-yl-5-3-methylbut-2-enylidene-28-dioxatricyclo530013decan-4-ol.jpg "2D Structure of 9-(2-Hydroxypropan-2-yl)-5-(3-methylbut-2-enylidene)-2,8-dioxatricyclo[5.3.0.01,3]decan-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | + | 0.4906 | 49.06% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6486 | 64.86% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9301 | 93.01% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9002 | 90.02% |
| P-glycoprotein inhibitior | - | 0.8876 | 88.76% |
| P-glycoprotein substrate | - | 0.8136 | 81.36% |
| CYP3A4 substrate | + | 0.5602 | 56.02% |
| CYP2C9 substrate | - | 0.7994 | 79.94% |
| CYP2D6 substrate | - | 0.7737 | 77.37% |
| CYP3A4 inhibition | - | 0.9051 | 90.51% |
| CYP2C9 inhibition | - | 0.8095 | 80.95% |
| CYP2C19 inhibition | - | 0.7688 | 76.88% |
| CYP2D6 inhibition | - | 0.9219 | 92.19% |
| CYP1A2 inhibition | - | 0.7465 | 74.65% |
| CYP2C8 inhibition | - | 0.8682 | 86.82% |
| CYP inhibitory promiscuity | - | 0.7606 | 76.06% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5252 | 52.52% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8850 | 88.50% |
| Skin irritation | - | 0.6313 | 63.13% |
| Skin corrosion | - | 0.9141 | 91.41% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6350 | 63.50% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7061 | 70.61% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7140 | 71.40% |
| Acute Oral Toxicity (c) | III | 0.3382 | 33.82% |
| Estrogen receptor binding | + | 0.7000 | 70.00% |
| Androgen receptor binding | - | 0.5216 | 52.16% |
| Thyroid receptor binding | + | 0.5696 | 56.96% |
| Glucocorticoid receptor binding | + | 0.6391 | 63.91% |
| Aromatase binding | + | 0.5271 | 52.71% |
| PPAR gamma | + | 0.5449 | 54.49% |
| Honey bee toxicity | - | 0.8119 | 81.19% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9549 | 95.49% |
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 | 94.03% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.22% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.46% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.72% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.47% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.30% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.65% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.41% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.40% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.66% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.65% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.98% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.76% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.69% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.19% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.09% | 95.89% |
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 | 74332612 |
| LOTUS | LTS0254349 |
| wikiData | Q104166858 |