[15-(Acetyloxymethyl)-8-ethylidene-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate
| Internal ID | 08d826ae-4ded-445a-b105-9770017de797 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [15-(acetyloxymethyl)-8-ethylidene-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O11/c1-6-15-22(30)36-24(5)9-16(33-20(28)12(2)10-26)17-14(11-32-13(3)27)21(29)34-18(17)19-23(4,35-19)7-8-25(15,24)31/h6,16,18-19,26,31H,2,7-11H2,1,3-5H3 |
| InChI Key | QZXDGSWUCXEIEC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O11 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [15-(Acetyloxymethyl)-8-ethylidene-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0aec1530-872a-11ee-9952-ad064110e074.jpg "2D Structure of [15-(Acetyloxymethyl)-8-ethylidene-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9669 | 96.69% |
| Caco-2 | - | 0.6590 | 65.90% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7474 | 74.74% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8556 | 85.56% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6271 | 62.71% |
| BSEP inhibitior | + | 0.9461 | 94.61% |
| P-glycoprotein inhibitior | + | 0.7265 | 72.65% |
| P-glycoprotein substrate | + | 0.5840 | 58.40% |
| CYP3A4 substrate | + | 0.7098 | 70.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8946 | 89.46% |
| CYP3A4 inhibition | + | 0.5345 | 53.45% |
| CYP2C9 inhibition | - | 0.7241 | 72.41% |
| CYP2C19 inhibition | - | 0.8730 | 87.30% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.7758 | 77.58% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9645 | 96.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.4569 | 45.69% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8988 | 89.88% |
| Skin irritation | - | 0.5357 | 53.57% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6622 | 66.22% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5968 | 59.68% |
| skin sensitisation | - | 0.8896 | 88.96% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8406 | 84.06% |
| Acute Oral Toxicity (c) | III | 0.5156 | 51.56% |
| Estrogen receptor binding | + | 0.7036 | 70.36% |
| Androgen receptor binding | + | 0.7379 | 73.79% |
| Thyroid receptor binding | + | 0.6184 | 61.84% |
| Glucocorticoid receptor binding | + | 0.8043 | 80.43% |
| Aromatase binding | + | 0.7589 | 75.89% |
| PPAR gamma | + | 0.6734 | 67.34% |
| Honey bee toxicity | - | 0.6323 | 63.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9628 | 96.28% |
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 | 98.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.41% | 98.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.57% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.44% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.00% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.54% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.39% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.30% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.23% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.07% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.94% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.26% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.26% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.24% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.58% | 99.17% |
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 | 162940436 |
| LOTUS | LTS0179007 |
| wikiData | Q105232435 |