[(1R,4S,6S,10R,13S,14R)-13-hydroxy-4,13-dimethyl-9,17-dimethylidene-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadecan-10-yl] acetate
| Internal ID | 66641396-8652-4603-bd1e-8fc232707f77 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1R,4S,6S,10R,13S,14R)-13-hydroxy-4,13-dimethyl-9,17-dimethylidene-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadecan-10-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2CC(CCC3(C(O3)CCC1=C)C)C(=C)C(=O)O2)(C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CC[C@]([C@H]2C[C@@H](CC[C@]3([C@@H](O3)CCC1=C)C)C(=C)C(=O)O2)(C)O |
| InChI | InChI=1S/C22H32O6/c1-13-6-7-18-22(5,28-18)11-8-16-12-19(27-20(24)14(16)2)21(4,25)10-9-17(13)26-15(3)23/h16-19,25H,1-2,6-12H2,3-5H3/t16-,17-,18+,19-,21+,22+/m1/s1 |
| InChI Key | VEGIEKPNLCORMR-BHNQRHOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,6S,10R,13S,14R)-13-hydroxy-4,13-dimethyl-9,17-dimethylidene-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadecan-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8e1d5640-85f8-11ee-b31d-f3d9ede314a8.jpg "2D Structure of [(1R,4S,6S,10R,13S,14R)-13-hydroxy-4,13-dimethyl-9,17-dimethylidene-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadecan-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9680 | 96.80% |
| Caco-2 | - | 0.5195 | 51.95% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7519 | 75.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9243 | 92.43% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7771 | 77.71% |
| BSEP inhibitior | - | 0.6987 | 69.87% |
| P-glycoprotein inhibitior | - | 0.4671 | 46.71% |
| P-glycoprotein substrate | - | 0.6857 | 68.57% |
| CYP3A4 substrate | + | 0.6685 | 66.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.6199 | 61.99% |
| CYP2C9 inhibition | - | 0.8769 | 87.69% |
| CYP2C19 inhibition | - | 0.8810 | 88.10% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.7665 | 76.65% |
| CYP2C8 inhibition | - | 0.6019 | 60.19% |
| CYP inhibitory promiscuity | - | 0.9848 | 98.48% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6753 | 67.53% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8548 | 85.48% |
| Skin irritation | - | 0.5155 | 51.55% |
| Skin corrosion | - | 0.9159 | 91.59% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6804 | 68.04% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7401 | 74.01% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6559 | 65.59% |
| Acute Oral Toxicity (c) | III | 0.7023 | 70.23% |
| Estrogen receptor binding | + | 0.8173 | 81.73% |
| Androgen receptor binding | + | 0.5669 | 56.69% |
| Thyroid receptor binding | + | 0.5945 | 59.45% |
| Glucocorticoid receptor binding | + | 0.8318 | 83.18% |
| Aromatase binding | + | 0.7145 | 71.45% |
| PPAR gamma | + | 0.6804 | 68.04% |
| Honey bee toxicity | - | 0.7481 | 74.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9768 | 97.68% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.62% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.37% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.61% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.88% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.93% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.16% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.75% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.58% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.16% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.32% | 91.19% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.24% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.43% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.12% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.44% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.01% | 91.24% |
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 | 162954717 |
| LOTUS | LTS0048189 |
| wikiData | Q105284570 |