[(1S,2S,4S,7E,10R,11E,14R,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-10-yl] acetate
| Internal ID | e5952efc-170f-4d3d-8128-684e5432721d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1S,2S,4S,7E,10R,11E,14R,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O6/c1-12-7-6-8-22(5)20(28-22)19-18(14(3)21(25)27-19)17(24)11-13(2)10-16(9-12)26-15(4)23/h7,10,16-20,24H,3,6,8-9,11H2,1-2,4-5H3/b12-7+,13-10+/t16-,17-,18-,19+,20+,22+/m1/s1 |
| InChI Key | OEFRYLWZQUPISQ-LPUUHDHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,7E,10R,11E,14R,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5f1b02a0-859a-11ee-ab0a-8bc0ad580742.jpg "2D Structure of [(1S,2S,4S,7E,10R,11E,14R,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | - | 0.5622 | 56.22% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6336 | 63.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8990 | 89.90% |
| OATP1B3 inhibitior | + | 0.8913 | 89.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.6755 | 67.55% |
| P-glycoprotein inhibitior | - | 0.4670 | 46.70% |
| P-glycoprotein substrate | - | 0.6716 | 67.16% |
| CYP3A4 substrate | + | 0.6778 | 67.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.5399 | 53.99% |
| CYP2C9 inhibition | - | 0.8176 | 81.76% |
| CYP2C19 inhibition | - | 0.8776 | 87.76% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | + | 0.5555 | 55.55% |
| CYP2C8 inhibition | - | 0.6175 | 61.75% |
| CYP inhibitory promiscuity | - | 0.9761 | 97.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5072 | 50.72% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.8982 | 89.82% |
| Skin irritation | + | 0.5447 | 54.47% |
| Skin corrosion | - | 0.8893 | 88.93% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6199 | 61.99% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5141 | 51.41% |
| skin sensitisation | - | 0.7885 | 78.85% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.8729 | 87.29% |
| Acute Oral Toxicity (c) | III | 0.4358 | 43.58% |
| Estrogen receptor binding | + | 0.6085 | 60.85% |
| Androgen receptor binding | + | 0.6693 | 66.93% |
| Thyroid receptor binding | + | 0.5534 | 55.34% |
| Glucocorticoid receptor binding | + | 0.7384 | 73.84% |
| Aromatase binding | - | 0.4866 | 48.66% |
| PPAR gamma | + | 0.5472 | 54.72% |
| Honey bee toxicity | - | 0.5692 | 56.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 | 98.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.74% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.49% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.47% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.89% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.92% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.64% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.37% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.95% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.89% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.81% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.62% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.47% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.36% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.00% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.92% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162866507 |
| LOTUS | LTS0225936 |
| wikiData | Q105190231 |