(1S,4S,6S,8E,12S)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.04,6]tridec-8-ene
| Internal ID | acc05cb6-d3ee-4b86-b715-89cc122e5ba2 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | (1S,4S,6S,8E,12S)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.04,6]tridec-8-ene |
| SMILES (Canonical) | CC1(CC2C(O2)(CCC3C(O3)(CC=C1)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@@](O3)(C/C=C/C(C[C@@H]1O2)(C)C)C |
| InChI | InChI=1S/C15H24O2/c1-13(2)7-5-8-14(3)11(16-14)6-9-15(4)12(10-13)17-15/h5,7,11-12H,6,8-10H2,1-4H3/b7-5+/t11-,12-,14-,15-/m0/s1 |
| InChI Key | UFBUQKAQYQDEOE-YBCIQVRMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 25.10 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,4S,6S,8E,12S)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.04,6]tridec-8-ene](https://plantaedb.com/storage/docs/compounds/2023/07/1s4s6s8e12s-161010-tetramethyl-513-dioxatricyclo1010046tridec-8-ene.jpg "2D Structure of (1S,4S,6S,8E,12S)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.04,6]tridec-8-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7785 | 77.85% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.3425 | 34.25% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9488 | 94.88% |
| OATP1B3 inhibitior | + | 0.9643 | 96.43% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8796 | 87.96% |
| P-glycoprotein inhibitior | - | 0.9182 | 91.82% |
| P-glycoprotein substrate | - | 0.8522 | 85.22% |
| CYP3A4 substrate | + | 0.5169 | 51.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7568 | 75.68% |
| CYP3A4 inhibition | - | 0.9274 | 92.74% |
| CYP2C9 inhibition | - | 0.5668 | 56.68% |
| CYP2C19 inhibition | + | 0.5327 | 53.27% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | + | 0.6511 | 65.11% |
| CYP2C8 inhibition | - | 0.8857 | 88.57% |
| CYP inhibitory promiscuity | - | 0.9309 | 93.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.6351 | 63.51% |
| Eye corrosion | - | 0.8391 | 83.91% |
| Eye irritation | - | 0.5114 | 51.14% |
| Skin irritation | + | 0.4892 | 48.92% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4494 | 44.94% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | + | 0.7369 | 73.69% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4613 | 46.13% |
| Acute Oral Toxicity (c) | III | 0.7083 | 70.83% |
| Estrogen receptor binding | - | 0.6928 | 69.28% |
| Androgen receptor binding | - | 0.6720 | 67.20% |
| Thyroid receptor binding | + | 0.5702 | 57.02% |
| Glucocorticoid receptor binding | - | 0.5263 | 52.63% |
| Aromatase binding | - | 0.5901 | 59.01% |
| PPAR gamma | - | 0.6995 | 69.95% |
| Honey bee toxicity | - | 0.8950 | 89.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7800 | 78.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.15% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.88% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.25% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.00% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.54% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 82.13% | 88.81% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.22% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.75% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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