3,12-Dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one
| Internal ID | fc0766b1-9bfc-4b44-82e5-56cfadf85c33 |
| Taxonomy | Organoheterocyclic compounds > Oxolanes |
| IUPAC Name | 3,12-dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-12-6-5-10-19(3,23)15-9-11-20(4,24-15)16-17(21)13(2)14(8-7-12)18(16)22/h6,15-17,21,23H,5,7-11H2,1-4H3 |
| InChI Key | QRTUGLKKOAKYGZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,12-Dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/312-dihydroxy-14812-tetramethyl-16-oxatricyclo1121125heptadeca-48-dien-17-one.jpg "2D Structure of 3,12-Dihydroxy-1,4,8,12-tetramethyl-16-oxatricyclo[11.2.1.12,5]heptadeca-4,8-dien-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.7492 | 74.92% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6613 | 66.13% |
| OATP2B1 inhibitior | - | 0.8639 | 86.39% |
| OATP1B1 inhibitior | + | 0.9427 | 94.27% |
| OATP1B3 inhibitior | + | 0.9681 | 96.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5115 | 51.15% |
| BSEP inhibitior | + | 0.8927 | 89.27% |
| P-glycoprotein inhibitior | - | 0.6988 | 69.88% |
| P-glycoprotein substrate | - | 0.8473 | 84.73% |
| CYP3A4 substrate | + | 0.6301 | 63.01% |
| CYP2C9 substrate | - | 0.7786 | 77.86% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.7332 | 73.32% |
| CYP2C9 inhibition | - | 0.7968 | 79.68% |
| CYP2C19 inhibition | - | 0.7250 | 72.50% |
| CYP2D6 inhibition | - | 0.9453 | 94.53% |
| CYP1A2 inhibition | + | 0.6256 | 62.56% |
| CYP2C8 inhibition | - | 0.7020 | 70.20% |
| CYP inhibitory promiscuity | - | 0.9282 | 92.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4614 | 46.14% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8827 | 88.27% |
| Skin irritation | + | 0.6344 | 63.44% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | - | 0.7293 | 72.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.8169 | 81.69% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5758 | 57.58% |
| Acute Oral Toxicity (c) | III | 0.3190 | 31.90% |
| Estrogen receptor binding | + | 0.8226 | 82.26% |
| Androgen receptor binding | - | 0.4812 | 48.12% |
| Thyroid receptor binding | + | 0.5922 | 59.22% |
| Glucocorticoid receptor binding | + | 0.8765 | 87.65% |
| Aromatase binding | + | 0.6453 | 64.53% |
| PPAR gamma | + | 0.5359 | 53.59% |
| Honey bee toxicity | - | 0.8931 | 89.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9351 | 93.51% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.72% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.08% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.99% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.85% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.94% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.79% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.77% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.55% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.90% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.21% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.05% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.20% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.12% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.25% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.39% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.34% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74951248 |
| LOTUS | LTS0027718 |
| wikiData | Q105226622 |