(1S,4S,5S,8S,9S,11R)-5,8-dihydroxy-4,8,12,12-tetramethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridecan-3-one
| Internal ID | 44c3f8f6-f049-4a0e-8274-40c464e1d768 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1S,4S,5S,8S,9S,11R)-5,8-dihydroxy-4,8,12,12-tetramethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridecan-3-one |
| SMILES (Canonical) | CC1C(=O)OC23C1(CCC(C24C(O4)C(C3)(C)C)(C)O)O |
| SMILES (Isomeric) | C[C@@H]1C(=O)O[C@@]23[C@@]1(CC[C@]([C@@]24[C@H](O4)C(C3)(C)C)(C)O)O |
| InChI | InChI=1S/C15H22O5/c1-8-9(16)19-14-7-11(2,3)10-15(14,20-10)12(4,17)5-6-13(8,14)18/h8,10,17-18H,5-7H2,1-4H3/t8-,10-,12+,13+,14+,15+/m1/s1 |
| InChI Key | QEVUYHGMPZRQEA-NEPVNCPTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,4S,5S,8S,9S,11R)-5,8-dihydroxy-4,8,12,12-tetramethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/78768610-84c7-11ee-928b-79b455080fd5.jpg "2D Structure of (1S,4S,5S,8S,9S,11R)-5,8-dihydroxy-4,8,12,12-tetramethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridecan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9552 | 95.52% |
| Caco-2 | + | 0.5264 | 52.64% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7532 | 75.32% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.9342 | 93.42% |
| OATP1B3 inhibitior | + | 0.8239 | 82.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | - | 0.9339 | 93.39% |
| P-glycoprotein inhibitior | - | 0.9055 | 90.55% |
| P-glycoprotein substrate | - | 0.8595 | 85.95% |
| CYP3A4 substrate | + | 0.6279 | 62.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.7208 | 72.08% |
| CYP2C9 inhibition | - | 0.8716 | 87.16% |
| CYP2C19 inhibition | - | 0.8692 | 86.92% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.7579 | 75.79% |
| CYP2C8 inhibition | - | 0.9085 | 90.85% |
| CYP inhibitory promiscuity | - | 0.9781 | 97.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5483 | 54.83% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.6170 | 61.70% |
| Skin irritation | - | 0.5236 | 52.36% |
| Skin corrosion | - | 0.8804 | 88.04% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5578 | 55.78% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5697 | 56.97% |
| skin sensitisation | - | 0.8392 | 83.92% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5804 | 58.04% |
| Acute Oral Toxicity (c) | I | 0.4312 | 43.12% |
| Estrogen receptor binding | + | 0.8021 | 80.21% |
| Androgen receptor binding | + | 0.7280 | 72.80% |
| Thyroid receptor binding | + | 0.6296 | 62.96% |
| Glucocorticoid receptor binding | + | 0.6192 | 61.92% |
| Aromatase binding | + | 0.5645 | 56.45% |
| PPAR gamma | - | 0.6130 | 61.30% |
| Honey bee toxicity | - | 0.8993 | 89.93% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9348 | 93.48% |
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 | 95.73% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.56% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 88.85% | 92.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.45% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.71% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.22% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.15% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.20% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.23% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.02% | 97.14% |
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 | 162847038 |
| LOTUS | LTS0081348 |
| wikiData | Q105219413 |