[(3R,4E,8E,11S,12R,13R)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate
| Internal ID | fc333358-47c5-4521-b486-0beb952a6062 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(3R,4E,8E,11S,12R,13R)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-13(2)21-19(26-16(5)23)10-15(4)8-6-7-14(3)9-18(24)11-17-12-20(21)27-22(17)25/h8-9,12-13,18-21,24H,6-7,10-11H2,1-5H3/b14-9+,15-8+/t18-,19-,20+,21+/m0/s1 |
| InChI Key | CBPIZTNTZKKYKN-XEBQGMHGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3R,4E,8E,11S,12R,13R)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5dfcd9e0-83cd-11ee-8f91-1be67a815418.jpg "2D Structure of [(3R,4E,8E,11S,12R,13R)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.5857 | 58.57% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7519 | 75.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9042 | 90.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4854 | 48.54% |
| P-glycoprotein inhibitior | - | 0.5699 | 56.99% |
| P-glycoprotein substrate | - | 0.7860 | 78.60% |
| CYP3A4 substrate | + | 0.6107 | 61.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9017 | 90.17% |
| CYP3A4 inhibition | - | 0.5806 | 58.06% |
| CYP2C9 inhibition | - | 0.7737 | 77.37% |
| CYP2C19 inhibition | - | 0.8281 | 82.81% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | + | 0.6415 | 64.15% |
| CYP2C8 inhibition | - | 0.7966 | 79.66% |
| CYP inhibitory promiscuity | - | 0.9341 | 93.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6173 | 61.73% |
| Eye corrosion | - | 0.9735 | 97.35% |
| Eye irritation | - | 0.9046 | 90.46% |
| Skin irritation | + | 0.5199 | 51.99% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3728 | 37.28% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.8112 | 81.12% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5799 | 57.99% |
| Acute Oral Toxicity (c) | III | 0.3441 | 34.41% |
| Estrogen receptor binding | - | 0.5522 | 55.22% |
| Androgen receptor binding | - | 0.5665 | 56.65% |
| Thyroid receptor binding | - | 0.5703 | 57.03% |
| Glucocorticoid receptor binding | + | 0.6088 | 60.88% |
| Aromatase binding | - | 0.5922 | 59.22% |
| PPAR gamma | - | 0.5342 | 53.42% |
| Honey bee toxicity | - | 0.7415 | 74.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.03% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.42% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.76% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.26% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.22% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.52% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 82.12% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.84% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.76% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.94% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.75% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.31% | 94.08% |
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 | 11559852 |
| LOTUS | LTS0176135 |
| wikiData | Q104952627 |